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
(9930, '', '', 'Aliphatics', '', '', '[CH3:27][CH2:26][CH2:25][CH2:24][CH2:23][CH2:22][CH2:21][CH2:20][CH2:19][CH2:18][CH2:17][CH2:16][CH2:15][CH2:14][CH2:13][CH2:12][CH2:11][CH:10]=[CH:9][CH2:8][CH2:7][CH2:6][CH:5](O)[CH2:4][CH:3](O)[CH:2]([CH2:1]O[CH2:206][C@H:205]1O[C@@H:201](O)[C@H:202](O)[C@@H:203](O)[C@@H:204]1O)N[C:101](=O)[CH2:102][CH2:103][CH2:104][CH2:105][CH2:106][CH2:107][CH2:108][CH2:109][CH2:110][CH2:111][CH2:112][CH2:113][CH2:114][CH3:115]', 'CCCCCCCCCCCCCCCCCC=CCCCC(O)CC(O)C(COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCC', '[CH3:14][CH2:19][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:28][CH2:29][CH2:31][CH2:32][CH2:33][CH:131]=[CH:131][CH2:34][CH2:33][CH2:33][CH:72](O)[CH2:36][CH:76](O)[CH:52]([CH2:70]O[CH2:63][C@H:79]1O[C@@H:106](O)[C@H:75](O)[C@@H:78](O)[C@@H:72]1O)N[C:176](=O)[CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:24][CH2:21][CH3:14]', '58 58 C:27 -3.28 -11.32 C:115 8.85 -9.13 O 25.82 -7.73 O 23.39 -13.26 O 25.82 -13.31 O 33.07 -7.85 O 35.52 -9.29 O 35.52 -12.09 O 33.07 -13.45 C:10 17.35 -11.04 C:9 18.54 -11.76 C:26 -2.05 -10.64 C:114 10.07 -9.83 C:11 16.12 -11.71 C:8 19.77 -11.09 C:25 -0.85 -11.37 C:113 11.27 -9.13 C:12 14.92 -10.99 C:24 0.38 -10.69 C:112 12.50 -9.83 C:13 13.69 -11.66 C:23 1.57 -11.42 C:111 13.69 -9.13 C:14 12.50 -10.94 C:22 2.80 -10.74 C:110 14.92 -9.83 C:15 11.27 -11.61 C:21 4.00 -11.46 C:109 16.12 -9.13 C:16 10.07 -10.89 C:20 5.22 -10.79 C:17 8.85 -11.56 C:108 17.35 -9.83 C:19 6.42 -11.51 C:18 7.65 -10.84 C:107 18.54 -9.13 C:106 19.77 -9.83 C:105 20.97 -9.13 C:104 22.19 -9.83 C:7 20.97 -11.81 C:103 23.39 -9.13 C:102 24.62 -9.83 C:6 22.19 -11.13 C:1 28.24 -11.96 C:206 30.67 -12.00 C:4 24.62 -11.18 N 27.04 -9.83 O 29.47 -11.28 O 31.90 -9.92 C:101 25.82 -9.13 C:5 23.39 -11.86 C:3 25.82 -11.91 C:201 33.15 -9.25 C:202 34.32 -9.97 C:203 34.32 -11.37 C:204 33.07 -12.05 C:2 27.04 -11.23 C:205 31.90 -11.32 1 12 1 2 13 1 3 50 2 4 51 1 5 52 1 53 6 -1 54 7 -2 55 8 -1 56 9 -2 10 11 2 10 14 1 11 15 1 12 16 1 13 17 1 14 18 1 15 40 1 16 19 1 17 20 1 18 21 1 19 22 1 20 23 1 21 24 1 22 25 1 23 26 1 24 27 1 25 28 1 26 29 1 27 30 1 28 31 1 29 33 1 30 32 1 31 34 1 32 35 1 33 36 1 34 35 1 36 37 1 37 38 1 38 39 1 39 41 1 40 43 1 41 42 1 42 50 1 43 51 1 44 48 1 44 57 1 45 48 1 58 45 -1 46 51 1 46 52 1 47 50 1 47 57 1 49 53 1 49 58 1 52 57 1 53 54 1 54 55 1 55 56 1 56 58 1', '58 58 C -3.28 -11.32 C 8.85 -9.13 O 25.82 -7.73 O 23.39 -13.26 O 25.82 -13.31 O 33.07 -7.85 O 35.52 -9.29 O 35.52 -12.09 O 33.07 -13.45 C 17.35 -11.04 C 18.54 -11.76 C -2.05 -10.64 C 10.07 -9.83 C 16.12 -11.71 C 19.77 -11.09 C -0.85 -11.37 C 11.27 -9.13 C 14.92 -10.99 C 0.38 -10.69 C 12.50 -9.83 C 13.69 -11.66 C 1.57 -11.42 C 13.69 -9.13 C 12.50 -10.94 C 2.80 -10.74 C 14.92 -9.83 C 11.27 -11.61 C 4.00 -11.46 C 16.12 -9.13 C 10.07 -10.89 C 5.22 -10.79 C 8.85 -11.56 C 17.35 -9.83 C 6.42 -11.51 C 7.65 -10.84 C 18.54 -9.13 C 19.77 -9.83 C 20.97 -9.13 C 22.19 -9.83 C 20.97 -11.81 C 23.39 -9.13 C 24.62 -9.83 C 22.19 -11.13 C 28.24 -11.96 C 30.67 -12.00 C 24.62 -11.18 N 27.04 -9.83 O 29.47 -11.28 O 31.90 -9.92 C 25.82 -9.13 C 23.39 -11.86 C 25.82 -11.91 C 33.15 -9.25 C 34.32 -9.97 C 34.32 -11.37 C 33.07 -12.05 C 27.04 -11.23 C 31.90 -11.32 1 12 1 2 13 1 3 50 2 4 51 1 5 52 1 53 6 -1 54 7 -2 55 8 -1 56 9 -2 10 11 2 10 14 1 11 15 1 12 16 1 13 17 1 14 18 1 15 40 1 16 19 1 17 20 1 18 21 1 19 22 1 20 23 1 21 24 1 22 25 1 23 26 1 24 27 1 25 28 1 26 29 1 27 30 1 28 31 1 29 33 1 30 32 1 31 34 1 32 35 1 33 36 1 34 35 1 36 37 1 37 38 1 38 39 1 39 41 1 40 43 1 41 42 1 42 50 1 43 51 1 44 48 1 44 57 1 45 48 1 58 45 -1 46 51 1 46 52 1 47 50 1 47 57 1 49 53 1 49 58 1 52 57 1 53 54 1 54 55 1 55 56 1 56 58 1', '58 58 C:14 -3.28 -11.32 C:14 8.85 -9.13 O 25.82 -7.73 O 23.39 -13.26 O 25.82 -13.31 O 33.07 -7.85 O 35.52 -9.29 O 35.52 -12.09 O 33.07 -13.45 C:131 17.35 -11.04 C:131 18.54 -11.76 C:19 -2.05 -10.64 C:21 10.07 -9.83 C:33 16.12 -11.71 C:34 19.77 -11.09 C:30 -0.85 -11.37 C:24 11.27 -9.13 C:32 14.92 -10.99 C:30 0.38 -10.69 C:30 12.50 -9.83 C:31 13.69 -11.66 C:30 1.57 -11.42 C:30 13.69 -9.13 C:29 12.50 -10.94 C:30 2.80 -10.74 C:30 14.92 -9.83 C:28 11.27 -11.61 C:30 4.00 -11.46 C:30 16.12 -9.13 C:30 10.07 -10.89 C:30 5.22 -10.79 C:30 8.85 -11.56 C:30 17.35 -9.83 C:30 6.42 -11.51 C:30 7.65 -10.84 C:30 18.54 -9.13 C:30 19.77 -9.83 C:30 20.97 -9.13 C:30 22.19 -9.83 C:33 20.97 -11.81 C:30 23.39 -9.13 C:30 24.62 -9.83 C:33 22.19 -11.13 C:70 28.24 -11.96 C:63 30.67 -12.00 C:36 24.62 -11.18 N 27.04 -9.83 O 29.47 -11.28 O 31.90 -9.92 C:176 25.82 -9.13 C:72 23.39 -11.86 C:76 25.82 -11.91 C:106 33.15 -9.25 C:75 34.32 -9.97 C:78 34.32 -11.37 C:72 33.07 -12.05 C:52 27.04 -11.23 C:79 31.90 -11.32 1 12 1 2 13 1 3 50 2 4 51 1 5 52 1 53 6 -1 54 7 -2 55 8 -1 56 9 -2 10 11 2 10 14 1 11 15 1 12 16 1 13 17 1 14 18 1 15 40 1 16 19 1 17 20 1 18 21 1 19 22 1 20 23 1 21 24 1 22 25 1 23 26 1 24 27 1 25 28 1 26 29 1 27 30 1 28 31 1 29 33 1 30 32 1 31 34 1 32 35 1 33 36 1 34 35 1 36 37 1 37 38 1 38 39 1 39 41 1 40 43 1 41 42 1 42 50 1 43 51 1 44 48 1 44 57 1 45 48 1 58 45 -1 46 51 1 46 52 1 47 50 1 47 57 1 49 53 1 49 58 1 52 57 1 53 54 1 54 55 1 55 56 1 56 58 1', 'C48H93NO9', 827.515, 'C', 'ph61_1005_2', 1578, '', '', '1', 1, NULL, NULL),
(9932, 'Ancistrogriffine A', '', 'Alkaloids', 'Isoquinolines', '', '[CH3:105001]O[c:105]3[cH:106][cH:107][c:108]([c:7]2[c:6](O)[cH:5][c:4001]1[CH2:4][C@H:3]([CH3:3001])N([CH3:2001])[C@@H:1]([CH3:1001])[c:8001]1[c:8]2O[CH3:201])[c:109]4[cH:101][c:102]([CH3:102001])[cH:103][c:104](O)[c:110]34', 'COc3ccc(c2c(O)cc1C[C@H](C)N(C)[C@@H](C)c1c2OC)c4cc(C)cc(O)c34', '[CH3:56]O[c:157]3[cH:103][cH:129][c:117]([c:119]2[c:155](O)[cH:110][c:131]1[CH2:30][C@H:48]([CH3:17])N([CH3:33])[C@@H:58]([CH3:20])[c:122]1[c:157]2O[CH3:61])[c:135]4[cH:116][c:139]([CH3:22])[cH:113][c:155](O)[c:114]34', '30 33 C:105001 11.25 -6.74 C:201 18.52 -8.14 C:102001 12.46 -14.44 C:3001 22.17 -13.04 C:1001 19.73 -8.84 C:2001 22.17 -10.24 O 14.88 -13.04 O 10.04 -10.24 C:106 13.67 -8.14 C:107 14.88 -8.84 C:103 11.25 -12.34 C:5 17.31 -13.04 C:101 13.67 -12.34 C:4 19.73 -13.04 O 11.25 -8.14 O 17.31 -8.84 C:102 12.46 -13.04 C:6 16.09 -12.34 C:104 11.25 -10.94 C:4001 18.52 -12.34 C:105 12.46 -8.84 C:108 14.88 -10.24 C:8 17.31 -10.24 C:7 16.09 -10.94 C:8001 18.52 -10.94 C:109 13.67 -10.94 C:110 12.46 -10.24 C:3 20.95 -12.34 C:1 19.73 -10.24 N 20.95 -10.94 1 15 1 2 16 1 3 17 1 28 4 -1 29 5 -2 6 30 1 7 18 1 8 19 1 9 10 1 9 21 2 10 22 2 11 17 1 11 19 2 12 18 2 12 20 1 13 17 2 13 26 1 14 20 1 14 28 1 15 21 1 16 23 1 18 24 1 19 27 1 20 25 2 21 27 1 22 24 1 22 26 1 23 24 2 23 25 1 25 29 1 26 27 2 28 30 1 29 30 1', '30 33 C 11.25 -6.74 C 18.52 -8.14 C 12.46 -14.44 C 22.17 -13.04 C 19.73 -8.84 C 22.17 -10.24 O 14.88 -13.04 O 10.04 -10.24 C 13.67 -8.14 C 14.88 -8.84 C 11.25 -12.34 C 17.31 -13.04 C 13.67 -12.34 C 19.73 -13.04 O 11.25 -8.14 O 17.31 -8.84 C 12.46 -13.04 C 16.09 -12.34 C 11.25 -10.94 C 18.52 -12.34 C 12.46 -8.84 C 14.88 -10.24 C 17.31 -10.24 C 16.09 -10.94 C 18.52 -10.94 C 13.67 -10.94 C 12.46 -10.24 C 20.95 -12.34 C 19.73 -10.24 N 20.95 -10.94 1 15 1 2 16 1 3 17 1 28 4 -1 29 5 -2 6 30 1 7 18 1 8 19 1 9 10 1 9 21 2 10 22 2 11 17 1 11 19 2 12 18 2 12 20 1 13 17 2 13 26 1 14 20 1 14 28 1 15 21 1 16 23 1 18 24 1 19 27 1 20 25 2 21 27 1 22 24 1 22 26 1 23 24 2 23 25 1 25 29 1 26 27 2 28 30 1 29 30 1', '30 33 C:56 11.25 -6.74 C:61 18.52 -8.14 C:22 12.46 -14.44 C:17 22.17 -13.04 C:20 19.73 -8.84 C:33 22.17 -10.24 O 14.88 -13.04 O 10.04 -10.24 C:103 13.67 -8.14 C:129 14.88 -8.84 C:113 11.25 -12.34 C:110 17.31 -13.04 C:116 13.67 -12.34 C:30 19.73 -13.04 O 11.25 -8.14 O 17.31 -8.84 C:139 12.46 -13.04 C:155 16.09 -12.34 C:155 11.25 -10.94 C:131 18.52 -12.34 C:157 12.46 -8.84 C:117 14.88 -10.24 C:157 17.31 -10.24 C:119 16.09 -10.94 C:122 18.52 -10.94 C:135 13.67 -10.94 C:114 12.46 -10.24 C:48 20.95 -12.34 C:58 19.73 -10.24 N 20.95 -10.94 1 15 1 2 16 1 3 17 1 28 4 -1 29 5 -2 6 30 1 7 18 1 8 19 1 9 10 1 9 21 2 10 22 2 11 17 1 11 19 2 12 18 2 12 20 1 13 17 2 13 26 1 14 20 1 14 28 1 15 21 1 16 23 1 18 24 1 19 27 1 20 25 2 21 27 1 22 24 1 22 26 1 23 24 2 23 25 1 25 29 1 26 27 2 28 30 1 29 30 1', 'C25H29NO4', 407.272, 'C', 'ph61_195_4', 247, '', '', '1', 1, NULL, NULL),
(9933, 'Ancistrogriffine C', '', 'Alkaloids', 'Isoquinolines', '', '[CH3:6001]O[c:6]2[cH:5][c:4001]1[CH2:4][C@H:3]([CH3:3001])N[C@@H:1]([CH3:1001])[c:8001]1[c:8](O)[c:7]2[c:108]3[cH:107][cH:106][c:105](O)[c:110]4[c:104](O[CH3:104001])[cH:103][c:102]([CH3:102001])[cH:101][c:109]34', 'COc2cc1C[C@H](C)N[C@@H](C)c1c(O)c2c3ccc(O)c4c(OC)cc(C)cc34', '[CH3:55]O[c:157]2[cH:97][c:133]1[CH2:33][C@H:44]([CH3:20])N[C@@H:48]([CH3:20])[c:114]1[c:154](O)[c:117]2[c:121]3[cH:131][cH:110][c:156](O)[c:114]4[c:156](O[CH3:56])[cH:107][c:138]([CH3:22])[cH:118][c:136]34', '29 32 C:6001 15.49 -13.71 C:104001 9.44 -10.21 C:102001 13.07 -13.71 C:3001 22.78 -12.31 C:1001 20.34 -8.11 O 11.86 -7.41 O 17.92 -8.11 C:106 14.28 -7.41 C:107 15.49 -8.11 C:103 11.86 -11.61 C:5 17.92 -12.31 C:101 14.28 -11.61 C:4 20.34 -12.31 N 21.56 -10.21 O 15.49 -12.31 O 10.65 -9.51 C:102 13.07 -12.31 C:105 13.07 -8.11 C:4001 19.13 -11.61 C:8 17.92 -9.51 C:6 16.70 -11.61 C:104 11.86 -10.21 C:108 15.49 -9.51 C:7 16.70 -10.21 C:8001 19.13 -10.21 C:109 14.28 -10.21 C:110 13.07 -9.51 C:3 21.56 -11.61 C:1 20.34 -9.51 1 15 1 2 16 1 3 17 1 28 4 -1 29 5 -2 6 18 1 7 20 1 8 9 1 8 18 2 9 23 2 10 17 1 10 22 2 11 19 1 11 21 2 12 17 2 12 26 1 13 19 1 13 28 1 14 28 1 14 29 1 15 21 1 16 22 1 18 27 1 19 25 2 20 24 2 20 25 1 21 24 1 22 27 1 23 24 1 23 26 1 25 29 1 26 27 2', '29 32 C 15.49 -13.71 C 9.44 -10.21 C 13.07 -13.71 C 22.78 -12.31 C 20.34 -8.11 O 11.86 -7.41 O 17.92 -8.11 C 14.28 -7.41 C 15.49 -8.11 C 11.86 -11.61 C 17.92 -12.31 C 14.28 -11.61 C 20.34 -12.31 N 21.56 -10.21 O 15.49 -12.31 O 10.65 -9.51 C 13.07 -12.31 C 13.07 -8.11 C 19.13 -11.61 C 17.92 -9.51 C 16.70 -11.61 C 11.86 -10.21 C 15.49 -9.51 C 16.70 -10.21 C 19.13 -10.21 C 14.28 -10.21 C 13.07 -9.51 C 21.56 -11.61 C 20.34 -9.51 1 15 1 2 16 1 3 17 1 28 4 -1 29 5 -2 6 18 1 7 20 1 8 9 1 8 18 2 9 23 2 10 17 1 10 22 2 11 19 1 11 21 2 12 17 2 12 26 1 13 19 1 13 28 1 14 28 1 14 29 1 15 21 1 16 22 1 18 27 1 19 25 2 20 24 2 20 25 1 21 24 1 22 27 1 23 24 1 23 26 1 25 29 1 26 27 2', '29 32 C:55 15.49 -13.71 C:56 9.44 -10.21 C:22 13.07 -13.71 C:20 22.78 -12.31 C:20 20.34 -8.11 O 11.86 -7.41 O 17.92 -8.11 C:110 14.28 -7.41 C:131 15.49 -8.11 C:107 11.86 -11.61 C:97 17.92 -12.31 C:118 14.28 -11.61 C:33 20.34 -12.31 N 21.56 -10.21 O 15.49 -12.31 O 10.65 -9.51 C:138 13.07 -12.31 C:156 13.07 -8.11 C:133 19.13 -11.61 C:154 17.92 -9.51 C:157 16.70 -11.61 C:156 11.86 -10.21 C:121 15.49 -9.51 C:117 16.70 -10.21 C:114 19.13 -10.21 C:136 14.28 -10.21 C:114 13.07 -9.51 C:44 21.56 -11.61 C:48 20.34 -9.51 1 15 1 2 16 1 3 17 1 28 4 -1 29 5 -2 6 18 1 7 20 1 8 9 1 8 18 2 9 23 2 10 17 1 10 22 2 11 19 1 11 21 2 12 17 2 12 26 1 13 19 1 13 28 1 14 28 1 14 29 1 15 21 1 16 22 1 18 27 1 19 25 2 20 24 2 20 25 1 21 24 1 22 27 1 23 24 1 23 26 1 25 29 1 26 27 2', 'C24H27NO4', 393.261, 'C', 'ph61_195_6', 247, '', '', '1', 1, NULL, NULL),
(9934, 'Concentricol B', '', 'Terpenoids', 'Triterpenoids', 'Squalenes', '[CH3:30][C:23](=[CH:22][CH2:21][CH2:20][C@:19]([CH3:29])(O)[C@@H:18](O)[CH2:17][CH2:16][C:15]([CH3:28])=[CH:14][CH2:13][CH2:12][CH:11]=[C:10]([CH3:27])[CH2:9][CH2:8][C@H:7](O)[C@@:6]([CH3:26])(O)[CH2:5][CH2:4][CH:3]=[C:2]([CH3:25])[C:1](=O)O)[CH2:24]O', 'CC(=CCC[C@](C)(O)[C@@H](O)CCC(C)=CCCC=C(C)CC[C@H](O)[C@@](C)(O)CCC=C(C)C(=O)O)CO', '[CH3:14][C:136](=[CH:128][CH2:23][CH2:39][C@:75]([CH3:22])(O)[C@@H:78](O)[CH2:31][CH2:38][C:136]([CH3:16])=[CH:126][CH2:29][CH2:29][CH:126]=[C:136]([CH3:16])[CH2:38][CH2:31][C@H:78](O)[C@@:75]([CH3:22])(O)[CH2:39][CH2:24][CH:144]=[C:129]([CH3:12])[C:172](=O)O)[CH2:69]O', '37 36 C:30 2.82 -12.91 C:28 12.53 -12.91 C:27 18.59 -9.41 C:25 28.29 -9.41 C:29 6.88 -12.66 C:26 22.51 -9.76 O 29.50 -12.91 O 0.40 -11.51 O 30.72 -10.81 O 8.88 -9.41 O 22.23 -12.91 O 8.47 -12.66 O 24.26 -9.68 C:14 13.74 -10.81 C:11 17.38 -11.51 C:22 4.03 -10.81 C:3 27.08 -11.51 C:24 1.61 -10.81 C:13 14.96 -11.51 C:12 16.17 -10.81 C:21 5.25 -11.51 C:4 25.87 -10.81 C:16 11.31 -10.81 C:9 19.81 -11.51 C:17 10.10 -11.51 C:8 21.02 -10.81 C:20 6.46 -10.81 C:5 24.65 -11.51 C:23 2.82 -11.51 C:15 12.53 -11.51 C:10 18.59 -10.81 C:2 28.29 -10.81 C:1 29.50 -11.51 C:18 8.88 -10.81 C:7 22.23 -11.51 C:19 7.67 -11.51 C:6 23.44 -10.81 1 29 1 2 30 1 3 31 1 4 32 1 36 5 -2 37 6 -2 7 33 2 8 18 1 9 33 1 34 10 -1 35 11 -1 36 12 -1 37 13 -1 14 19 1 14 30 2 15 20 1 15 31 2 16 21 1 16 29 2 17 22 1 17 32 2 18 29 1 19 20 1 21 27 1 22 28 1 23 25 1 23 30 1 24 26 1 24 31 1 25 34 1 26 35 1 27 36 1 28 37 1 32 33 1 34 36 1 35 37 1', '37 36 C 2.82 -12.91 C 12.53 -12.91 C 18.59 -9.41 C 28.29 -9.41 C 6.88 -12.66 C 22.51 -9.76 O 29.50 -12.91 O 0.40 -11.51 O 30.72 -10.81 O 8.88 -9.41 O 22.23 -12.91 O 8.47 -12.66 O 24.26 -9.68 C 13.74 -10.81 C 17.38 -11.51 C 4.03 -10.81 C 27.08 -11.51 C 1.61 -10.81 C 14.96 -11.51 C 16.17 -10.81 C 5.25 -11.51 C 25.87 -10.81 C 11.31 -10.81 C 19.81 -11.51 C 10.10 -11.51 C 21.02 -10.81 C 6.46 -10.81 C 24.65 -11.51 C 2.82 -11.51 C 12.53 -11.51 C 18.59 -10.81 C 28.29 -10.81 C 29.50 -11.51 C 8.88 -10.81 C 22.23 -11.51 C 7.67 -11.51 C 23.44 -10.81 1 29 1 2 30 1 3 31 1 4 32 1 36 5 -2 37 6 -2 7 33 2 8 18 1 9 33 1 34 10 -1 35 11 -1 36 12 -1 37 13 -1 14 19 1 14 30 2 15 20 1 15 31 2 16 21 1 16 29 2 17 22 1 17 32 2 18 29 1 19 20 1 21 27 1 22 28 1 23 25 1 23 30 1 24 26 1 24 31 1 25 34 1 26 35 1 27 36 1 28 37 1 32 33 1 34 36 1 35 37 1', '37 36 C:14 2.82 -12.91 C:16 12.53 -12.91 C:16 18.59 -9.41 C:12 28.29 -9.41 C:22 6.88 -12.66 C:22 22.51 -9.76 O 29.50 -12.91 O 0.40 -11.51 O 30.72 -10.81 O 8.88 -9.41 O 22.23 -12.91 O 8.47 -12.66 O 24.26 -9.68 C:126 13.74 -10.81 C:126 17.38 -11.51 C:128 4.03 -10.81 C:144 27.08 -11.51 C:69 1.61 -10.81 C:29 14.96 -11.51 C:29 16.17 -10.81 C:23 5.25 -11.51 C:24 25.87 -10.81 C:38 11.31 -10.81 C:38 19.81 -11.51 C:31 10.10 -11.51 C:31 21.02 -10.81 C:39 6.46 -10.81 C:39 24.65 -11.51 C:136 2.82 -11.51 C:136 12.53 -11.51 C:136 18.59 -10.81 C:129 28.29 -10.81 C:172 29.50 -11.51 C:78 8.88 -10.81 C:78 22.23 -11.51 C:75 7.67 -11.51 C:75 23.44 -10.81 1 29 1 2 30 1 3 31 1 4 32 1 36 5 -2 37 6 -2 7 33 2 8 18 1 9 33 1 34 10 -1 35 11 -1 36 12 -1 37 13 -1 14 19 1 14 30 2 15 20 1 15 31 2 16 21 1 16 29 2 17 22 1 17 32 2 18 29 1 19 20 1 21 27 1 22 28 1 23 25 1 23 30 1 24 26 1 24 31 1 25 34 1 26 35 1 27 36 1 28 37 1 32 33 1 34 36 1 35 37 1', 'C30H52O7', 524.317, 'M', 'ph61_345_1', 1836, '', '', '1', 1, NULL, NULL),
(9935, 'Concentricol C', '', 'Terpenoids', 'Triterpenoids', 'Squalenes', '[CH3:1002][C:1001](=O)O[CH2:1][C:2]([CH3:25])=[CH:3][CH2:4][CH2:5][C@:6]([CH3:26])(O)[C@@H:7](O)[CH2:8][CH2:9][C:10]([CH3:27])=[CH:11][CH2:12][CH2:13][CH:14]=[C:15]([CH3:28])[CH2:16][CH2:17][C@H:18](O)[C@@:19]([CH3:29])(O)[CH2:20][CH2:21][CH:22]=[C:23]([CH3:30])[CH2:24]O', 'CC(=O)OCC(C)=CCC[C@](C)(O)[C@@H](O)CCC(C)=CCCC=C(C)CC[C@H](O)[C@@](C)(O)CCC=C(C)CO', '[CH3:21][C:173](=O)O[CH2:71][C:136]([CH3:14])=[CH:131][CH2:23][CH2:39][C@:75]([CH3:22])(O)[C@@H:78](O)[CH2:31][CH2:38][C:136]([CH3:16])=[CH:126][CH2:29][CH2:29][CH:126]=[C:136]([CH3:16])[CH2:38][CH2:31][C@H:78](O)[C@@:75]([CH3:22])(O)[CH2:39][CH2:23][CH:127]=[C:136]([CH3:14])[CH2:69]O', '39 38 C:1002 27.54 -8.80 C:30 -2.78 -10.90 C:28 6.92 -10.90 C:27 12.98 -7.40 C:25 22.68 -7.40 C:29 1.28 -10.65 C:26 16.90 -7.75 O 26.31 -10.90 O -5.20 -9.50 O 3.28 -7.40 O 16.62 -10.90 O 2.87 -10.65 O 18.65 -7.67 C:14 8.13 -8.80 C:11 11.77 -9.50 C:22 -1.57 -8.80 C:3 21.47 -9.50 C:13 9.35 -9.50 C:12 10.56 -8.80 C:21 -0.35 -9.50 C:4 20.26 -8.80 C:24 -3.99 -8.80 C:16 5.71 -8.80 C:9 14.20 -9.50 C:17 4.50 -9.50 C:8 15.41 -8.80 C:1 23.89 -9.50 C:20 0.86 -8.80 C:5 19.04 -9.50 O 25.11 -8.80 C:1001 26.32 -9.50 C:23 -2.78 -9.50 C:15 6.92 -9.50 C:10 12.98 -8.80 C:2 22.68 -8.80 C:18 3.28 -8.80 C:7 16.62 -9.50 C:19 2.07 -9.50 C:6 17.83 -8.80 1 31 1 2 32 1 3 33 1 4 34 1 5 35 1 38 6 -2 39 7 -2 8 31 2 9 22 1 36 10 -1 37 11 -1 38 12 -1 39 13 -1 14 18 1 14 33 2 15 19 1 15 34 2 16 20 1 16 32 2 17 21 1 17 35 2 18 19 1 20 28 1 21 29 1 22 32 1 23 25 1 23 33 1 24 26 1 24 34 1 25 36 1 26 37 1 27 30 1 27 35 1 28 38 1 29 39 1 30 31 1 36 38 1 37 39 1', '39 38 C 27.54 -8.80 C -2.78 -10.90 C 6.92 -10.90 C 12.98 -7.40 C 22.68 -7.40 C 1.28 -10.65 C 16.90 -7.75 O 26.31 -10.90 O -5.20 -9.50 O 3.28 -7.40 O 16.62 -10.90 O 2.87 -10.65 O 18.65 -7.67 C 8.13 -8.80 C 11.77 -9.50 C -1.57 -8.80 C 21.47 -9.50 C 9.35 -9.50 C 10.56 -8.80 C -0.35 -9.50 C 20.26 -8.80 C -3.99 -8.80 C 5.71 -8.80 C 14.20 -9.50 C 4.50 -9.50 C 15.41 -8.80 C 23.89 -9.50 C 0.86 -8.80 C 19.04 -9.50 O 25.11 -8.80 C 26.32 -9.50 C -2.78 -9.50 C 6.92 -9.50 C 12.98 -8.80 C 22.68 -8.80 C 3.28 -8.80 C 16.62 -9.50 C 2.07 -9.50 C 17.83 -8.80 1 31 1 2 32 1 3 33 1 4 34 1 5 35 1 38 6 -2 39 7 -2 8 31 2 9 22 1 36 10 -1 37 11 -1 38 12 -1 39 13 -1 14 18 1 14 33 2 15 19 1 15 34 2 16 20 1 16 32 2 17 21 1 17 35 2 18 19 1 20 28 1 21 29 1 22 32 1 23 25 1 23 33 1 24 26 1 24 34 1 25 36 1 26 37 1 27 30 1 27 35 1 28 38 1 29 39 1 30 31 1 36 38 1 37 39 1', '39 38 C:21 27.54 -8.80 C:14 -2.78 -10.90 C:16 6.92 -10.90 C:16 12.98 -7.40 C:14 22.68 -7.40 C:22 1.28 -10.65 C:22 16.90 -7.75 O 26.31 -10.90 O -5.20 -9.50 O 3.28 -7.40 O 16.62 -10.90 O 2.87 -10.65 O 18.65 -7.67 C:126 8.13 -8.80 C:126 11.77 -9.50 C:127 -1.57 -8.80 C:131 21.47 -9.50 C:29 9.35 -9.50 C:29 10.56 -8.80 C:23 -0.35 -9.50 C:23 20.26 -8.80 C:69 -3.99 -8.80 C:38 5.71 -8.80 C:38 14.20 -9.50 C:31 4.50 -9.50 C:31 15.41 -8.80 C:71 23.89 -9.50 C:39 0.86 -8.80 C:39 19.04 -9.50 O 25.11 -8.80 C:173 26.32 -9.50 C:136 -2.78 -9.50 C:136 6.92 -9.50 C:136 12.98 -8.80 C:136 22.68 -8.80 C:78 3.28 -8.80 C:78 16.62 -9.50 C:75 2.07 -9.50 C:75 17.83 -8.80 1 31 1 2 32 1 3 33 1 4 34 1 5 35 1 38 6 -2 39 7 -2 8 31 2 9 22 1 36 10 -1 37 11 -1 38 12 -1 39 13 -1 14 18 1 14 33 2 15 19 1 15 34 2 16 20 1 16 32 2 17 21 1 17 35 2 18 19 1 20 28 1 21 29 1 22 32 1 23 25 1 23 33 1 24 26 1 24 34 1 25 36 1 26 37 1 27 30 1 27 35 1 28 38 1 29 39 1 30 31 1 36 38 1 37 39 1', 'C32H56O7', 552.338, 'M', 'ph61_345_2', 1836, '', '', '1', 1, NULL, NULL),
(9936, 'Concentricol D', '', 'Terpenoids', 'Triterpenoids', 'Squalenes', '[H][C@@:7]12[CH2:8][CH2:9][C@@:10]([CH3:27])(O1)[C@H:11]([CH2:12][CH2:13][CH:14]=[C:15]([CH3:28])[CH2:16][CH2:17][CH2:18][C@:19]([CH3:29])(O)[CH2:20][CH2:21][CH:22]=[C:23]([CH3:30])[CH2:24]O)[C@@:6]2([CH3:26])[CH2:5][CH2:4][CH:3]=[C:2]([CH3:25])[CH2:1]O[C:1001]([CH3:1002])=O', '[H][C@@]12CC[C@@](C)(O1)[C@H](CCC=C(C)CCC[C@](C)(O)CCC=C(C)CO)[C@@]2(C)CCC=C(C)COC(C)=O', '[H][C@@:86]12[CH2:40][CH2:27][C@@:88]([CH3:19])(O1)[C@H:57]([CH2:29][CH2:29][CH:126]=[C:136]([CH3:16])[CH2:38][CH2:31][CH2:78][C@:75]([CH3:22])(O)[CH2:39][CH2:23][CH:127]=[C:136]([CH3:14])[CH2:69]O)[C@@:50]2([CH3:20])[CH2:41][CH2:25][CH:131]=[C:131]([CH3:14])[CH2:71]O[C:173]([CH3:21])=O', '38 39 H 21.60 -8.97 C:1002 29.80 -10.98 C:30 4.86 -9.73 C:28 14.47 -9.73 C:25 25.01 -9.54 C:29 10.36 -9.90 C:27 17.14 -8.68 C:26 19.86 -12.46 O 28.63 -13.06 O 2.44 -11.11 O 8.98 -9.90 C:14 15.70 -11.87 C:22 6.06 -11.81 C:3 23.81 -11.68 C:24 3.64 -11.81 C:13 16.90 -11.17 C:21 7.26 -11.11 C:4 22.63 -10.98 C:17 12.06 -11.12 C:16 13.28 -11.81 C:12 18.01 -11.87 C:1 26.21 -11.68 C:20 8.46 -11.81 C:5 21.53 -11.81 C:18 10.86 -11.81 C:8 20.25 -8.10 C:9 18.75 -8.10 O 27.40 -10.98 O 19.64 -8.97 C:1001 28.63 -11.68 C:23 4.86 -11.11 C:15 14.47 -11.11 C:2 25.01 -10.98 C:11 18.88 -10.98 C:19 9.67 -11.11 C:7 20.81 -9.44 C:10 18.20 -9.54 C:6 20.25 -10.98 36 1 -2 2 30 1 3 31 1 4 32 1 5 33 1 35 6 -2 37 7 -2 38 8 -1 9 30 2 10 15 1 35 11 -1 12 16 1 12 32 2 13 17 1 13 31 2 14 18 1 14 33 2 15 31 1 16 21 1 17 23 1 18 24 1 19 20 1 19 25 1 20 32 1 34 21 -1 22 28 1 22 33 1 23 35 1 38 24 -2 25 35 1 26 27 1 26 36 1 27 37 1 28 30 1 29 36 1 29 37 1 34 37 1 34 38 1 36 38 1', '38 39 H 21.60 -8.97 C 29.80 -10.98 C 4.86 -9.73 C 14.47 -9.73 C 25.01 -9.54 C 10.36 -9.90 C 17.14 -8.68 C 19.86 -12.46 O 28.63 -13.06 O 2.44 -11.11 O 8.98 -9.90 C 15.70 -11.87 C 6.06 -11.81 C 23.81 -11.68 C 3.64 -11.81 C 16.90 -11.17 C 7.26 -11.11 C 22.63 -10.98 C 12.06 -11.12 C 13.28 -11.81 C 18.01 -11.87 C 26.21 -11.68 C 8.46 -11.81 C 21.53 -11.81 C 10.86 -11.81 C 20.25 -8.10 C 18.75 -8.10 O 27.40 -10.98 O 19.64 -8.97 C 28.63 -11.68 C 4.86 -11.11 C 14.47 -11.11 C 25.01 -10.98 C 18.88 -10.98 C 9.67 -11.11 C 20.81 -9.44 C 18.20 -9.54 C 20.25 -10.98 36 1 -2 2 30 1 3 31 1 4 32 1 5 33 1 35 6 -2 37 7 -2 38 8 -1 9 30 2 10 15 1 35 11 -1 12 16 1 12 32 2 13 17 1 13 31 2 14 18 1 14 33 2 15 31 1 16 21 1 17 23 1 18 24 1 19 20 1 19 25 1 20 32 1 34 21 -1 22 28 1 22 33 1 23 35 1 38 24 -2 25 35 1 26 27 1 26 36 1 27 37 1 28 30 1 29 36 1 29 37 1 34 37 1 34 38 1 36 38 1', '38 39 H 21.60 -8.97 C:21 29.80 -10.98 C:14 4.86 -9.73 C:16 14.47 -9.73 C:14 25.01 -9.54 C:22 10.36 -9.90 C:19 17.14 -8.68 C:20 19.86 -12.46 O 28.63 -13.06 O 2.44 -11.11 O 8.98 -9.90 C:126 15.70 -11.87 C:127 6.06 -11.81 C:131 23.81 -11.68 C:69 3.64 -11.81 C:29 16.90 -11.17 C:23 7.26 -11.11 C:25 22.63 -10.98 C:31 12.06 -11.12 C:38 13.28 -11.81 C:29 18.01 -11.87 C:71 26.21 -11.68 C:39 8.46 -11.81 C:41 21.53 -11.81 C:78 10.86 -11.81 C:40 20.25 -8.10 C:27 18.75 -8.10 O 27.40 -10.98 O 19.64 -8.97 C:173 28.63 -11.68 C:136 4.86 -11.11 C:136 14.47 -11.11 C:131 25.01 -10.98 C:57 18.88 -10.98 C:75 9.67 -11.11 C:86 20.81 -9.44 C:88 18.20 -9.54 C:50 20.25 -10.98 36 1 -2 2 30 1 3 31 1 4 32 1 5 33 1 35 6 -2 37 7 -2 38 8 -1 9 30 2 10 15 1 35 11 -1 12 16 1 12 32 2 13 17 1 13 31 2 14 18 1 14 33 2 15 31 1 16 21 1 17 23 1 18 24 1 19 20 1 19 25 1 20 32 1 34 21 -1 22 28 1 22 33 1 23 35 1 38 24 -2 25 35 1 26 27 1 26 36 1 27 37 1 28 30 1 29 36 1 29 37 1 34 37 1 34 38 1 36 38 1', 'C32H54O5', 518.347, 'M', 'ph61_345_3', 1836, '', '', '1', 1, NULL, NULL),
(9937, '7a,8b,13-Trihydroxy-5,13-marasmanolide', '', 'Terpenoids', 'Sesquiterpenoids', 'Marasmanes', '[H][C@@:9]14[CH2:10][C@:11]([CH3:12])([CH3:13])[CH2:1][C@:2]1([H])[C@@:3]2([CH3:15])[CH2:4][C@:6]23[C:5](=O)O[CH:14](O)[C@:7]3(O)[C@@H:8]4O', '[H][C@@]14C[C@](C)(C)C[C@]1([H])[C@@]2(C)C[C@]23C(=O)OC(O)[C@]3(O)[C@@H]4O', '[H][C@@:41]14[CH2:43][C@:38]([CH3:33])([CH3:33])[CH2:45][C@:48]1([H])[C@@:33]2([CH3:18])[CH2:26][C@:36]23[C:180](=O)O[CH:105](O)[C@:78]3(O)[C@@H:67]4O', '22 25 H 16.81 -12.25 H 16.81 -8.89 C:12 20.12 -11.61 C:13 20.12 -9.51 C:15 15.53 -7.71 O 12.50 -8.09 O 12.50 -13.04 O 15.53 -13.44 O 14.26 -12.73 C:10 18.22 -11.71 C:1 18.22 -9.44 C:4 14.26 -8.37 O 12.10 -10.57 C:5 12.93 -9.44 C:14 12.93 -11.71 C:8 15.53 -12.04 C:11 19.08 -10.57 C:9 16.81 -11.31 C:2 16.81 -9.84 C:3 15.53 -9.11 C:7 14.26 -11.31 C:6 14.26 -9.84 18 1 -2 19 2 -2 17 3 -2 17 4 -1 20 5 -1 6 14 2 7 15 1 16 8 -1 21 9 -2 10 17 1 10 18 1 11 17 1 11 19 1 20 12 -2 22 12 -2 13 14 1 13 15 1 14 22 1 15 21 1 16 18 1 16 21 1 18 19 1 19 20 1 20 22 1 21 22 1', '22 25 H 16.81 -12.25 H 16.81 -8.89 C 20.12 -11.61 C 20.12 -9.51 C 15.53 -7.71 O 12.50 -8.09 O 12.50 -13.04 O 15.53 -13.44 O 14.26 -12.73 C 18.22 -11.71 C 18.22 -9.44 C 14.26 -8.37 O 12.10 -10.57 C 12.93 -9.44 C 12.93 -11.71 C 15.53 -12.04 C 19.08 -10.57 C 16.81 -11.31 C 16.81 -9.84 C 15.53 -9.11 C 14.26 -11.31 C 14.26 -9.84 18 1 -2 19 2 -2 17 3 -2 17 4 -1 20 5 -1 6 14 2 7 15 1 16 8 -1 21 9 -2 10 17 1 10 18 1 11 17 1 11 19 1 20 12 -2 22 12 -2 13 14 1 13 15 1 14 22 1 15 21 1 16 18 1 16 21 1 18 19 1 19 20 1 20 22 1 21 22 1', '22 25 H 16.81 -12.25 H 16.81 -8.89 C:33 20.12 -11.61 C:33 20.12 -9.51 C:18 15.53 -7.71 O 12.50 -8.09 O 12.50 -13.04 O 15.53 -13.44 O 14.26 -12.73 C:43 18.22 -11.71 C:45 18.22 -9.44 C:26 14.26 -8.37 O 12.10 -10.57 C:180 12.93 -9.44 C:105 12.93 -11.71 C:67 15.53 -12.04 C:38 19.08 -10.57 C:41 16.81 -11.31 C:48 16.81 -9.84 C:33 15.53 -9.11 C:78 14.26 -11.31 C:36 14.26 -9.84 18 1 -2 19 2 -2 17 3 -2 17 4 -1 20 5 -1 6 14 2 7 15 1 16 8 -1 21 9 -2 10 17 1 10 18 1 11 17 1 11 19 1 20 12 -2 22 12 -2 13 14 1 13 15 1 14 22 1 15 21 1 16 18 1 16 21 1 18 19 1 19 20 1 20 22 1 21 22 1', 'C15H22O5', 282.173, 'M', 'hca03_2424_2', 2416, '', '', '1', 1, NULL, NULL),
(9938, 'Isoplorantinone', '', 'Terpenoids', 'Sesquiterpenoids', 'Protoilludanes', '[H][C@@:9]13[CH2:10][C@@:11]([CH3:13])([CH2:12]O)[CH2:1][C@:2]1([H])[C@:3]2([CH3:15])[CH2:4][CH2:5][C:6]2=[C:7]([CH3:14])[C:8]3=O', '[H][C@@]13C[C@@](C)(CO)C[C@]1([H])[C@]2(C)CCC2=C(C)C3=O', '[H][C@@:51]13[CH2:37][C@@:44]([CH3:27])([CH2:72]O)[CH2:38][C@:57]1([H])[C@:51]2([CH3:17])[CH2:34][CH2:31][C:173]2=[C:126]([CH3:10])[C:205]3=O', '19 21 H 16.48 -12.18 H 16.48 -8.85 C:14 12.71 -11.98 C:13 19.55 -9.35 C:15 16.05 -7.81 O 15.24 -13.38 O 18.98 -12.93 C:12 19.55 -11.65 C:5 13.23 -8.54 C:4 14.49 -7.81 C:10 17.88 -11.71 C:1 17.88 -9.35 C:7 13.95 -11.27 C:8 15.24 -11.98 C:6 13.95 -9.79 C:11 18.73 -10.52 C:9 16.48 -11.27 C:2 16.48 -9.79 C:3 15.24 -9.07 17 1 -2 18 2 -2 3 13 1 16 4 -1 19 5 -2 6 14 2 7 8 1 16 8 -2 9 10 1 9 15 1 10 19 1 11 16 1 11 17 1 12 16 1 12 18 1 13 14 1 13 15 2 14 17 1 15 19 1 17 18 1 18 19 1', '19 21 H 16.48 -12.18 H 16.48 -8.85 C 12.71 -11.98 C 19.55 -9.35 C 16.05 -7.81 O 15.24 -13.38 O 18.98 -12.93 C 19.55 -11.65 C 13.23 -8.54 C 14.49 -7.81 C 17.88 -11.71 C 17.88 -9.35 C 13.95 -11.27 C 15.24 -11.98 C 13.95 -9.79 C 18.73 -10.52 C 16.48 -11.27 C 16.48 -9.79 C 15.24 -9.07 17 1 -2 18 2 -2 3 13 1 16 4 -1 19 5 -2 6 14 2 7 8 1 16 8 -2 9 10 1 9 15 1 10 19 1 11 16 1 11 17 1 12 16 1 12 18 1 13 14 1 13 15 2 14 17 1 15 19 1 17 18 1 18 19 1', '19 21 H 16.48 -12.18 H 16.48 -8.85 C:10 12.71 -11.98 C:27 19.55 -9.35 C:17 16.05 -7.81 O 15.24 -13.38 O 18.98 -12.93 C:72 19.55 -11.65 C:31 13.23 -8.54 C:34 14.49 -7.81 C:37 17.88 -11.71 C:38 17.88 -9.35 C:126 13.95 -11.27 C:205 15.24 -11.98 C:173 13.95 -9.79 C:44 18.73 -10.52 C:51 16.48 -11.27 C:57 16.48 -9.79 C:51 15.24 -9.07 17 1 -2 18 2 -2 3 13 1 16 4 -1 19 5 -2 6 14 2 7 8 1 16 8 -2 9 10 1 9 15 1 10 19 1 11 16 1 11 17 1 12 16 1 12 18 1 13 14 1 13 15 2 14 17 1 15 19 1 17 18 1 18 19 1', 'C15H22O2', 234.175, 'M', 'hca03_2424_5', 2416, '', '', '1', 1, NULL, NULL),
(9939, 'Isoplorantinone', '', 'Terpenoids', 'Sesquiterpenoids', 'Protoilludanes', '[H][C@@:9]13[CH2:10][C@@:11]([CH3:13])([CH2:12]O)[CH2:1][C@:2]1([H])[C@:3]2([CH3:15])[CH2:4][CH2:5][C:6]2=[C:7]([CH3:14])[C:8]3=O', '[H][C@@]13C[C@@](C)(CO)C[C@]1([H])[C@]2(C)CCC2=C(C)C3=O', '[H][C@@:49]13[CH2:36][C@@:42]([CH3:27])([CH2:72]O)[CH2:37][C@:55]1([H])[C@:49]2([CH3:16])[CH2:33][CH2:30][C:170]2=[C:125]([CH3:9])[C:202]3=O', '19 21 H 16.48 -12.18 H 16.48 -8.85 C:14 12.71 -11.98 C:13 19.55 -9.35 C:15 16.05 -7.81 O 15.24 -13.38 O 18.98 -12.93 C:12 19.55 -11.65 C:5 13.23 -8.54 C:4 14.49 -7.81 C:10 17.88 -11.71 C:1 17.88 -9.35 C:7 13.95 -11.27 C:8 15.24 -11.98 C:6 13.95 -9.79 C:11 18.73 -10.52 C:9 16.48 -11.27 C:2 16.48 -9.79 C:3 15.24 -9.07 17 1 -2 18 2 -2 3 13 1 16 4 -1 19 5 -2 6 14 2 7 8 1 16 8 -2 9 10 1 9 15 1 10 19 1 11 16 1 11 17 1 12 16 1 12 18 1 13 14 1 13 15 2 14 17 1 15 19 1 17 18 1 18 19 1', '19 21 H 16.48 -12.18 H 16.48 -8.85 C 12.71 -11.98 C 19.55 -9.35 C 16.05 -7.81 O 15.24 -13.38 O 18.98 -12.93 C 19.55 -11.65 C 13.23 -8.54 C 14.49 -7.81 C 17.88 -11.71 C 17.88 -9.35 C 13.95 -11.27 C 15.24 -11.98 C 13.95 -9.79 C 18.73 -10.52 C 16.48 -11.27 C 16.48 -9.79 C 15.24 -9.07 17 1 -2 18 2 -2 3 13 1 16 4 -1 19 5 -2 6 14 2 7 8 1 16 8 -2 9 10 1 9 15 1 10 19 1 11 16 1 11 17 1 12 16 1 12 18 1 13 14 1 13 15 2 14 17 1 15 19 1 17 18 1 18 19 1', '19 21 H 16.48 -12.18 H 16.48 -8.85 C:9 12.71 -11.98 C:27 19.55 -9.35 C:16 16.05 -7.81 O 15.24 -13.38 O 18.98 -12.93 C:72 19.55 -11.65 C:30 13.23 -8.54 C:33 14.49 -7.81 C:36 17.88 -11.71 C:37 17.88 -9.35 C:125 13.95 -11.27 C:202 15.24 -11.98 C:170 13.95 -9.79 C:42 18.73 -10.52 C:49 16.48 -11.27 C:55 16.48 -9.79 C:49 15.24 -9.07 17 1 -2 18 2 -2 3 13 1 16 4 -1 19 5 -2 6 14 2 7 8 1 16 8 -2 9 10 1 9 15 1 10 19 1 11 16 1 11 17 1 12 16 1 12 18 1 13 14 1 13 15 2 14 17 1 15 19 1 17 18 1 18 19 1', 'C15H22O2', 234.175, 'C', 'hca03_2424_5', 2416, '', '', '1', 1, NULL, NULL),
(9940, 'Plorantinone A', '', 'Terpenoids', 'Sesquiterpenoids', 'Protoilludanes', '[H][C@@:9]13[CH2:10][C@@:11]([CH3:13])([CH2:12]O)[CH2:1][C@:2]1([H])[C@@:3]2([CH3:15])[CH2:4][CH2:5][C:6]2=[C:7]([CH3:14])[C:8]3=O', '[H][C@@]13C[C@@](C)(CO)C[C@]1([H])[C@@]2(C)CCC2=C(C)C3=O', '[H][C@@:52]13[CH2:39][C@@:44]([CH3:24])([CH2:71]O)[CH2:36][C@:47]1([H])[C@@:46]2([CH3:24])[CH2:35][CH2:28][C:169]2=[C:126]([CH3:10])[C:201]3=O', '19 21 H 16.49 -12.19 H 16.49 -8.85 C:14 12.72 -11.99 C:13 19.56 -9.36 C:15 16.06 -7.81 O 15.25 -13.39 O 18.99 -12.94 C:12 19.56 -11.66 C:5 13.24 -8.54 C:4 14.50 -7.81 C:10 17.89 -11.72 C:1 17.89 -9.36 C:7 13.96 -11.28 C:8 15.25 -11.99 C:6 13.96 -9.80 C:11 18.74 -10.53 C:9 16.49 -11.28 C:2 16.49 -9.80 C:3 15.25 -9.07 17 1 -2 18 2 -2 3 13 1 16 4 -1 19 5 -1 6 14 2 7 8 1 16 8 -2 9 10 1 9 15 1 10 19 1 11 16 1 11 17 1 12 16 1 12 18 1 13 14 1 13 15 2 14 17 1 15 19 1 17 18 1 18 19 1', '19 21 H 16.49 -12.19 H 16.49 -8.85 C 12.72 -11.99 C 19.56 -9.36 C 16.06 -7.81 O 15.25 -13.39 O 18.99 -12.94 C 19.56 -11.66 C 13.24 -8.54 C 14.50 -7.81 C 17.89 -11.72 C 17.89 -9.36 C 13.96 -11.28 C 15.25 -11.99 C 13.96 -9.80 C 18.74 -10.53 C 16.49 -11.28 C 16.49 -9.80 C 15.25 -9.07 17 1 -2 18 2 -2 3 13 1 16 4 -1 19 5 -1 6 14 2 7 8 1 16 8 -2 9 10 1 9 15 1 10 19 1 11 16 1 11 17 1 12 16 1 12 18 1 13 14 1 13 15 2 14 17 1 15 19 1 17 18 1 18 19 1', '19 21 H 16.49 -12.19 H 16.49 -8.85 C:10 12.72 -11.99 C:24 19.56 -9.36 C:24 16.06 -7.81 O 15.25 -13.39 O 18.99 -12.94 C:71 19.56 -11.66 C:28 13.24 -8.54 C:35 14.50 -7.81 C:39 17.89 -11.72 C:36 17.89 -9.36 C:126 13.96 -11.28 C:201 15.25 -11.99 C:169 13.96 -9.80 C:44 18.74 -10.53 C:52 16.49 -11.28 C:47 16.49 -9.80 C:46 15.25 -9.07 17 1 -2 18 2 -2 3 13 1 16 4 -1 19 5 -1 6 14 2 7 8 1 16 8 -2 9 10 1 9 15 1 10 19 1 11 16 1 11 17 1 12 16 1 12 18 1 13 14 1 13 15 2 14 17 1 15 19 1 17 18 1 18 19 1', 'C15H22O2', 234.175, 'C', 'hca03_2424_5a', 2416, '', '', '1', 1, NULL, NULL),
(9941, '', '4,8,14-Trihydroxyilludala-2,6,8-triene', 'Terpenoids', 'Sesquiterpenoids', 'Illudalanes', '[CH3:14][c:7]2[c:8](O)[c:9]1[CH2:10][C@@:11]([CH3:13])([CH2:12]O)[CH2:1][c:2]1[c:3]([CH3:15])[c:6]2[CH2:5][CH2:4]O', 'Cc2c(O)c1C[C@@](C)(CO)Cc1c(C)c2CCO', '[CH3:12][c:123]2[c:151](O)[c:127]1[CH2:41][C@@:46]([CH3:25])([CH2:71]O)[CH2:44][c:142]1[c:125]([CH3:16])[c:135]2[CH2:35][CH2:63]O', '18 19 C:14 13.35 -12.56 C:15 15.78 -8.35 C:13 20.16 -10.16 O 10.96 -9.78 O 20.16 -13.49 O 15.78 -13.95 C:4 12.13 -10.46 C:12 20.16 -12.15 C:5 13.35 -9.75 C:1 18.35 -10.02 C:10 18.35 -12.30 C:7 14.57 -11.86 C:3 15.78 -9.75 C:8 15.78 -12.56 C:6 14.57 -10.46 C:2 17.00 -10.46 C:9 17.00 -11.86 C:11 19.16 -11.16 1 12 1 2 13 1 18 3 -1 4 7 1 5 8 1 6 14 1 7 9 1 18 8 -2 9 15 1 10 16 1 10 18 1 11 17 1 11 18 1 12 14 1 12 15 2 13 15 1 13 16 2 14 17 2 16 17 1', '18 19 C 13.35 -12.56 C 15.78 -8.35 C 20.16 -10.16 O 10.96 -9.78 O 20.16 -13.49 O 15.78 -13.95 C 12.13 -10.46 C 20.16 -12.15 C 13.35 -9.75 C 18.35 -10.02 C 18.35 -12.30 C 14.57 -11.86 C 15.78 -9.75 C 15.78 -12.56 C 14.57 -10.46 C 17.00 -10.46 C 17.00 -11.86 C 19.16 -11.16 1 12 1 2 13 1 18 3 -1 4 7 1 5 8 1 6 14 1 7 9 1 18 8 -2 9 15 1 10 16 1 10 18 1 11 17 1 11 18 1 12 14 1 12 15 2 13 15 1 13 16 2 14 17 2 16 17 1', '18 19 C:12 13.35 -12.56 C:16 15.78 -8.35 C:25 20.16 -10.16 O 10.96 -9.78 O 20.16 -13.49 O 15.78 -13.95 C:63 12.13 -10.46 C:71 20.16 -12.15 C:35 13.35 -9.75 C:44 18.35 -10.02 C:41 18.35 -12.30 C:123 14.57 -11.86 C:125 15.78 -9.75 C:151 15.78 -12.56 C:135 14.57 -10.46 C:142 17.00 -10.46 C:127 17.00 -11.86 C:46 19.16 -11.16 1 12 1 2 13 1 18 3 -1 4 7 1 5 8 1 6 14 1 7 9 1 18 8 -2 9 15 1 10 16 1 10 18 1 11 17 1 11 18 1 12 14 1 12 15 2 13 15 1 13 16 2 14 17 2 16 17 1', 'C15H22O3', 250.159, 'M', 'hca03_2424_6', 2416, '', '', '1', 1, NULL, NULL),
(9942, '', '8-Hydroxy-8,9-secolactara-1,6-dien-5,13-olide', 'Terpenoids', 'Sesquiterpenoids', 'Lactaranes', '[CH3:15][C@H:3]([CH2:4][C:6]1=[C:7]([CH2:8]O)[CH2:14]O[C:5]1=O)[C:2]2=[CH:1][C@:11]([CH3:13])([CH3:12])[CH2:10][CH2:9]2', 'C[C@H](CC1=C(CO)COC1=O)C2=C[C@](C)(C)CC2', '[CH3:19][C@H:35]([CH2:30][C:125]1=[C:163]([CH2:58]O)[CH2:71]O[C:175]1=O)[C:148]2=[CH:122][C@:39]([CH3:30])([CH3:30])[CH2:48][CH2:48]2', '18 19 C:15 15.72 -8.19 C:13 19.88 -10.34 C:12 20.02 -11.70 O 11.15 -10.34 O 15.84 -14.04 C:1 17.91 -9.99 C:8 15.43 -12.73 C:9 16.54 -11.84 C:14 13.05 -13.34 C:10 17.91 -12.29 C:4 14.06 -9.86 O 11.84 -12.67 C:5 12.10 -11.34 C:2 16.54 -10.43 C:7 14.06 -12.42 C:6 13.45 -11.13 C:3 15.43 -9.54 C:11 18.74 -11.13 17 1 -1 18 2 -1 18 3 -2 4 13 2 5 7 1 6 14 2 6 18 1 7 15 1 8 10 1 8 14 1 9 12 1 9 15 1 10 18 1 11 16 1 11 17 1 12 13 1 13 16 1 14 17 1 15 16 2', '18 19 C 15.72 -8.19 C 19.88 -10.34 C 20.02 -11.70 O 11.15 -10.34 O 15.84 -14.04 C 17.91 -9.99 C 15.43 -12.73 C 16.54 -11.84 C 13.05 -13.34 C 17.91 -12.29 C 14.06 -9.86 O 11.84 -12.67 C 12.10 -11.34 C 16.54 -10.43 C 14.06 -12.42 C 13.45 -11.13 C 15.43 -9.54 C 18.74 -11.13 17 1 -1 18 2 -1 18 3 -2 4 13 2 5 7 1 6 14 2 6 18 1 7 15 1 8 10 1 8 14 1 9 12 1 9 15 1 10 18 1 11 16 1 11 17 1 12 13 1 13 16 1 14 17 1 15 16 2', '18 19 C:19 15.72 -8.19 C:30 19.88 -10.34 C:30 20.02 -11.70 O 11.15 -10.34 O 15.84 -14.04 C:122 17.91 -9.99 C:58 15.43 -12.73 C:48 16.54 -11.84 C:71 13.05 -13.34 C:48 17.91 -12.29 C:30 14.06 -9.86 O 11.84 -12.67 C:175 12.10 -11.34 C:148 16.54 -10.43 C:163 14.06 -12.42 C:125 13.45 -11.13 C:35 15.43 -9.54 C:39 18.74 -11.13 17 1 -1 18 2 -1 18 3 -2 4 13 2 5 7 1 6 14 2 6 18 1 7 15 1 8 10 1 8 14 1 9 12 1 9 15 1 10 18 1 11 16 1 11 17 1 12 13 1 13 16 1 14 17 1 15 16 2', 'C15H22O3', 250.159, 'A', 'hca03_2424_10', 2416, '', '', '1', 1, NULL, NULL),
(9943, 'Gleophyllol A', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudalanes', '[CH3:12][C:11]2=[CH:1][c:2]1[c:3]([CH3:15])[c:6]([CH2:5][CH2:4]O)[c:7]([CH3:14])[c:8](O)[c:9]1[CH:10]2[CH3:13]', 'CC2=Cc1c(C)c(CCO)c(C)c(O)c1C2C', '[CH3:15][C:150]2=[CH:124][c:148]1[c:119]([CH3:12])[c:134]([CH2:33][CH2:62]O)[c:121]([CH3:15])[c:143](O)[c:131]1[CH:46]2[CH3:14]', '17 18 C:12 20.94 -10.64 C:14 13.75 -12.05 C:15 16.20 -7.81 C:13 19.19 -13.07 O 11.34 -9.26 O 16.21 -13.40 C:1 18.77 -9.50 C:4 12.51 -9.94 C:5 13.75 -9.22 C:11 19.58 -10.64 C:7 14.97 -11.34 C:3 16.20 -9.22 C:8 16.20 -12.05 C:2 17.42 -9.94 C:6 14.97 -9.94 C:9 17.42 -11.34 C:10 18.77 -11.79 1 10 1 2 11 1 3 12 1 4 17 1 5 8 1 6 13 1 7 10 2 7 14 1 8 9 1 9 15 1 10 17 1 11 13 2 11 15 1 12 14 1 12 15 2 13 16 1 14 16 2 16 17 1', '17 18 C 20.94 -10.64 C 13.75 -12.05 C 16.20 -7.81 C 19.19 -13.07 O 11.34 -9.26 O 16.21 -13.40 C 18.77 -9.50 C 12.51 -9.94 C 13.75 -9.22 C 19.58 -10.64 C 14.97 -11.34 C 16.20 -9.22 C 16.20 -12.05 C 17.42 -9.94 C 14.97 -9.94 C 17.42 -11.34 C 18.77 -11.79 1 10 1 2 11 1 3 12 1 4 17 1 5 8 1 6 13 1 7 10 2 7 14 1 8 9 1 9 15 1 10 17 1 11 13 2 11 15 1 12 14 1 12 15 2 13 16 1 14 16 2 16 17 1', '17 18 C:15 20.94 -10.64 C:15 13.75 -12.05 C:12 16.20 -7.81 C:14 19.19 -13.07 O 11.34 -9.26 O 16.21 -13.40 C:124 18.77 -9.50 C:62 12.51 -9.94 C:33 13.75 -9.22 C:150 19.58 -10.64 C:121 14.97 -11.34 C:119 16.20 -9.22 C:143 16.20 -12.05 C:148 17.42 -9.94 C:134 14.97 -9.94 C:131 17.42 -11.34 C:46 18.77 -11.79 1 10 1 2 11 1 3 12 1 4 17 1 5 8 1 6 13 1 7 10 2 7 14 1 8 9 1 9 15 1 10 17 1 11 13 2 11 15 1 12 14 1 12 15 2 13 16 1 14 16 2 16 17 1', 'C15H20O2', 232.159, 'C+M', 'ph54_511_3', 1863, '', '', '1', 1, NULL, NULL),
(9944, 'Gleophyllol B', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudalanes', '[CH3:4001]O[CH2:4][CH2:5][c:6]2[c:7]([CH3:14])[c:8](O)[c:9]1[C:10]([CH3:13])=[C:11]([CH3:12])[CH2:1][c:2]1[c:3]2[CH3:15]', 'COCCc2c(C)c(O)c1C(C)=C(C)Cc1c2C', '[CH3:59]O[CH2:72][CH2:30][c:131]2[c:121]([CH3:12])[c:146](O)[c:131]1[C:131]([CH3:13])=[C:136]([CH3:14])[CH2:42][c:141]1[c:124]2[CH3:15]', '18 19 C:4001 10.75 -9.94 C:12 21.53 -10.64 C:13 19.78 -13.08 C:14 14.33 -12.06 C:15 16.78 -7.81 O 16.79 -13.41 C:4 13.09 -9.94 C:5 14.33 -9.22 C:1 19.36 -9.50 O 11.93 -9.26 C:11 20.17 -10.64 C:10 19.36 -11.80 C:7 15.56 -11.34 C:3 16.78 -9.22 C:8 16.78 -12.06 C:6 15.56 -9.94 C:2 18.00 -9.94 C:9 18.00 -11.34 1 10 1 2 11 1 3 12 1 4 13 1 5 14 1 6 15 1 7 8 1 7 10 1 8 16 1 9 11 1 9 17 1 11 12 2 12 18 1 13 15 2 13 16 1 14 16 2 14 17 1 15 18 1 17 18 2', '18 19 C 10.75 -9.94 C 21.53 -10.64 C 19.78 -13.08 C 14.33 -12.06 C 16.78 -7.81 O 16.79 -13.41 C 13.09 -9.94 C 14.33 -9.22 C 19.36 -9.50 O 11.93 -9.26 C 20.17 -10.64 C 19.36 -11.80 C 15.56 -11.34 C 16.78 -9.22 C 16.78 -12.06 C 15.56 -9.94 C 18.00 -9.94 C 18.00 -11.34 1 10 1 2 11 1 3 12 1 4 13 1 5 14 1 6 15 1 7 8 1 7 10 1 8 16 1 9 11 1 9 17 1 11 12 2 12 18 1 13 15 2 13 16 1 14 16 2 14 17 1 15 18 1 17 18 2', '18 19 C:59 10.75 -9.94 C:14 21.53 -10.64 C:13 19.78 -13.08 C:12 14.33 -12.06 C:15 16.78 -7.81 O 16.79 -13.41 C:72 13.09 -9.94 C:30 14.33 -9.22 C:42 19.36 -9.50 O 11.93 -9.26 C:136 20.17 -10.64 C:131 19.36 -11.80 C:121 15.56 -11.34 C:124 16.78 -9.22 C:146 16.78 -12.06 C:131 15.56 -9.94 C:141 18.00 -9.94 C:131 18.00 -11.34 1 10 1 2 11 1 3 12 1 4 13 1 5 14 1 6 15 1 7 8 1 7 10 1 8 16 1 9 11 1 9 17 1 11 12 2 12 18 1 13 15 2 13 16 1 14 16 2 14 17 1 15 18 1 17 18 2', 'C16H22O2', 246.17, 'C', 'ph54_511_4b', 1863, '', '', '1', 1, NULL, NULL),
(9945, 'Gleophyllol C', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudalanes', '[CH2:13]=[C:10]2[c:9]1[c:8](O)[c:7]([CH3:14])[c:6]([CH2:5][CH2:4]O)[c:3]([CH3:15])[c:2]1[CH2:1][C:11]2([CH3:12])O', 'C=C2c1c(O)c(C)c(CCO)c(C)c1CC2(C)O', '[CH2:106]=[C:156]2[c:123]1[c:149](O)[c:122]([CH3:12])[c:136]([CH2:33][CH2:61]O)[c:125]([CH3:15])[c:140]1[CH2:47][C:79]2([CH3:28])O', '18 19 C:13 19.32 -13.03 C:14 13.88 -12.00 C:15 16.32 -7.78 C:12 20.71 -11.59 O 11.49 -9.22 O 16.32 -13.36 O 20.71 -9.61 C:4 12.66 -9.90 C:5 13.88 -9.22 C:1 18.89 -9.46 C:10 18.89 -11.74 C:7 15.10 -11.30 C:3 16.32 -9.22 C:8 16.32 -12.00 C:6 15.10 -9.90 C:2 17.54 -9.90 C:9 17.54 -11.30 C:11 19.72 -10.60 1 11 2 2 12 1 3 13 1 4 18 1 5 8 1 6 14 1 7 18 1 8 9 1 9 15 1 10 16 1 10 18 1 11 17 1 11 18 1 12 14 2 12 15 1 13 15 2 13 16 1 14 17 1 16 17 2', '18 19 C 19.32 -13.03 C 13.88 -12.00 C 16.32 -7.78 C 20.71 -11.59 O 11.49 -9.22 O 16.32 -13.36 O 20.71 -9.61 C 12.66 -9.90 C 13.88 -9.22 C 18.89 -9.46 C 18.89 -11.74 C 15.10 -11.30 C 16.32 -9.22 C 16.32 -12.00 C 15.10 -9.90 C 17.54 -9.90 C 17.54 -11.30 C 19.72 -10.60 1 11 2 2 12 1 3 13 1 4 18 1 5 8 1 6 14 1 7 18 1 8 9 1 9 15 1 10 16 1 10 18 1 11 17 1 11 18 1 12 14 2 12 15 1 13 15 2 13 16 1 14 17 1 16 17 2', '18 19 C:106 19.32 -13.03 C:12 13.88 -12.00 C:15 16.32 -7.78 C:28 20.71 -11.59 O 11.49 -9.22 O 16.32 -13.36 O 20.71 -9.61 C:61 12.66 -9.90 C:33 13.88 -9.22 C:47 18.89 -9.46 C:156 18.89 -11.74 C:122 15.10 -11.30 C:125 16.32 -9.22 C:149 16.32 -12.00 C:136 15.10 -9.90 C:140 17.54 -9.90 C:123 17.54 -11.30 C:79 19.72 -10.60 1 11 2 2 12 1 3 13 1 4 18 1 5 8 1 6 14 1 7 18 1 8 9 1 9 15 1 10 16 1 10 18 1 11 17 1 11 18 1 12 14 2 12 15 1 13 15 2 13 16 1 14 17 1 16 17 2', 'C15H20O3', 248.159, 'C+M', 'ph54_511_5a', 1863, '', '', '1', 1, NULL, NULL),
(9946, 'Gleophyllol D', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudalanes', '[CH3:14][c:7]2[c:8](O)[c:9]1[c:2]([CH2:1][C:11]([CH3:12])(O)[C:10]1([CH3:13])O)[c:3]([CH3:15])[c:6]2[CH2:5][CH2:4]O', 'Cc2c(O)c1c(CC(C)(O)C1(C)O)c(C)c2CCO', '[CH3:11][c:122]2[c:151](O)[c:130]1[c:136]([CH2:45][C:82]([CH3:21])(O)[C:84]1([CH3:23])O)[c:125]([CH3:15])[c:137]2[CH2:35][CH2:62]O', '19 20 C:14 13.94 -12.04 C:15 16.39 -7.79 C:12 20.78 -11.62 C:13 20.00 -12.70 O 11.54 -9.23 O 16.39 -13.39 O 20.78 -9.64 O 18.67 -13.14 C:4 12.72 -9.92 C:5 13.94 -9.23 C:1 18.96 -9.48 C:7 15.16 -11.33 C:3 16.39 -9.23 C:8 16.39 -12.04 C:6 15.16 -9.92 C:2 17.61 -9.92 C:9 17.61 -11.33 C:11 19.79 -10.63 C:10 18.96 -11.77 1 12 1 2 13 1 3 18 1 4 19 1 5 9 1 6 14 1 7 18 1 8 19 1 9 10 1 10 15 1 11 16 1 11 18 1 12 14 2 12 15 1 13 15 2 13 16 1 14 17 1 16 17 2 17 19 1 18 19 1', '19 20 C 13.94 -12.04 C 16.39 -7.79 C 20.78 -11.62 C 20.00 -12.70 O 11.54 -9.23 O 16.39 -13.39 O 20.78 -9.64 O 18.67 -13.14 C 12.72 -9.92 C 13.94 -9.23 C 18.96 -9.48 C 15.16 -11.33 C 16.39 -9.23 C 16.39 -12.04 C 15.16 -9.92 C 17.61 -9.92 C 17.61 -11.33 C 19.79 -10.63 C 18.96 -11.77 1 12 1 2 13 1 3 18 1 4 19 1 5 9 1 6 14 1 7 18 1 8 19 1 9 10 1 10 15 1 11 16 1 11 18 1 12 14 2 12 15 1 13 15 2 13 16 1 14 17 1 16 17 2 17 19 1 18 19 1', '19 20 C:11 13.94 -12.04 C:15 16.39 -7.79 C:21 20.78 -11.62 C:23 20.00 -12.70 O 11.54 -9.23 O 16.39 -13.39 O 20.78 -9.64 O 18.67 -13.14 C:62 12.72 -9.92 C:35 13.94 -9.23 C:45 18.96 -9.48 C:122 15.16 -11.33 C:125 16.39 -9.23 C:151 16.39 -12.04 C:137 15.16 -9.92 C:136 17.61 -9.92 C:130 17.61 -11.33 C:82 19.79 -10.63 C:84 18.96 -11.77 1 12 1 2 13 1 3 18 1 4 19 1 5 9 1 6 14 1 7 18 1 8 19 1 9 10 1 10 15 1 11 16 1 11 18 1 12 14 2 12 15 1 13 15 2 13 16 1 14 17 1 16 17 2 17 19 1 18 19 1', 'C15H22O4', 266.158, 'A', 'ph54_511_6', 1863, '', '', '1', 1, NULL, NULL),
(9947, '', 'Gloeophyllone', 'Terpenoids', 'Sesquiterpenoids', 'Protoilludanes', '[H][C@@:2]13[C:9](=[C:10]([CH3:16])[C@@:11]([CH3:13])(O)[C@H:1]1O)[C:8](=O)[C:7]([CH3:14])=[C:6]2[CH2:5][CH2:4][C@@:3]23[CH3:15]', '[H][C@@]13C(=C(C)[C@@](C)(O)[C@H]1O)C(=O)C(C)=C2CC[C@@]23C', '[H][C@@:60]13[C:132](=[C:151]([CH3:20])[C@@:82]([CH3:23])(O)[C@H:76]1O)[C:189](=O)[C:128]([CH3:11])=[C:168]2[CH2:29][CH2:33][C@@:45]23[CH3:10]', '19 21 H 16.37 -8.79 C:14 12.68 -11.93 C:16 18.16 -12.98 C:13 19.58 -9.51 C:15 15.95 -7.86 O 15.17 -13.31 O 18.16 -8.07 O 19.58 -11.54 C:5 13.20 -8.57 C:4 14.44 -7.86 C:7 13.90 -11.23 C:10 17.74 -11.68 C:8 15.17 -11.93 C:6 13.90 -9.80 C:9 16.37 -11.23 C:1 17.74 -9.38 C:11 18.57 -10.52 C:3 15.17 -9.10 C:2 16.37 -9.80 19 1 -2 2 11 1 3 12 1 17 4 -1 18 5 -1 6 13 2 16 7 -2 17 8 -2 9 10 1 9 14 1 10 18 1 11 13 1 11 14 2 12 15 2 12 17 1 13 15 1 14 18 1 15 19 1 16 17 1 16 19 1 18 19 1', '19 21 H 16.37 -8.79 C 12.68 -11.93 C 18.16 -12.98 C 19.58 -9.51 C 15.95 -7.86 O 15.17 -13.31 O 18.16 -8.07 O 19.58 -11.54 C 13.20 -8.57 C 14.44 -7.86 C 13.90 -11.23 C 17.74 -11.68 C 15.17 -11.93 C 13.90 -9.80 C 16.37 -11.23 C 17.74 -9.38 C 18.57 -10.52 C 15.17 -9.10 C 16.37 -9.80 19 1 -2 2 11 1 3 12 1 17 4 -1 18 5 -1 6 13 2 16 7 -2 17 8 -2 9 10 1 9 14 1 10 18 1 11 13 1 11 14 2 12 15 2 12 17 1 13 15 1 14 18 1 15 19 1 16 17 1 16 19 1 18 19 1', '19 21 H 16.37 -8.79 C:11 12.68 -11.93 C:20 18.16 -12.98 C:23 19.58 -9.51 C:10 15.95 -7.86 O 15.17 -13.31 O 18.16 -8.07 O 19.58 -11.54 C:29 13.20 -8.57 C:33 14.44 -7.86 C:128 13.90 -11.23 C:151 17.74 -11.68 C:189 15.17 -11.93 C:168 13.90 -9.80 C:132 16.37 -11.23 C:76 17.74 -9.38 C:82 18.57 -10.52 C:45 15.17 -9.10 C:60 16.37 -9.80 19 1 -2 2 11 1 3 12 1 17 4 -1 18 5 -1 6 13 2 16 7 -2 17 8 -2 9 10 1 9 14 1 10 18 1 11 13 1 11 14 2 12 15 2 12 17 1 13 15 1 14 18 1 15 19 1 16 17 1 16 19 1 18 19 1', 'C15H20O3', 248.167, 'C', 'ph54_511_7', 1863, '', '', '1', 1, NULL, NULL),
(9948, '', '1-Hydroxy-3-sterpurene', 'Terpenoids', 'Sesquiterpenoids', 'Sterpuranes', '[H][C@@:9]13[CH2:10][C@:11]([CH3:12])([CH3:13])[C@@H:1](O)[C@:2]1([H])[C:3]([CH3:15])=[C:6]2[CH2:4][CH2:5][C@@:7]2([CH3:14])[CH2:8]3', '[H][C@@]13C[C@](C)(C)[C@@H](O)[C@]1([H])C(C)=C2CC[C@@]2(C)C3', '[H][C@@:46]13[CH2:38][C@:41]([CH3:27])([CH3:20])[C@@H:87](O)[C@:32]1([H])[C:122]([CH3:17])=[C:142]2[CH2:25][CH2:36][C@@:45]2([CH3:20])[CH2:43]3', '18 20 H 16.39 -12.70 H 16.39 -9.17 C:15 15.13 -8.10 C:12 19.88 -11.65 C:13 19.88 -10.21 C:14 13.87 -13.04 O 18.22 -8.45 C:4 12.42 -10.21 C:5 12.42 -11.65 C:10 17.78 -12.10 C:8 15.13 -12.39 C:3 15.13 -9.49 C:6 13.87 -10.21 C:1 17.78 -9.76 C:11 18.64 -10.93 C:7 13.87 -11.65 C:9 16.39 -11.65 C:2 16.39 -10.21 17 1 -2 18 2 -2 3 12 1 15 4 -2 15 5 -1 16 6 -1 14 7 -2 8 9 1 8 13 1 9 16 1 10 15 1 10 17 1 11 16 1 11 17 1 12 13 2 12 18 1 13 16 1 14 15 1 14 18 1 17 18 1', '18 20 H 16.39 -12.70 H 16.39 -9.17 C 15.13 -8.10 C 19.88 -11.65 C 19.88 -10.21 C 13.87 -13.04 O 18.22 -8.45 C 12.42 -10.21 C 12.42 -11.65 C 17.78 -12.10 C 15.13 -12.39 C 15.13 -9.49 C 13.87 -10.21 C 17.78 -9.76 C 18.64 -10.93 C 13.87 -11.65 C 16.39 -11.65 C 16.39 -10.21 17 1 -2 18 2 -2 3 12 1 15 4 -2 15 5 -1 16 6 -1 14 7 -2 8 9 1 8 13 1 9 16 1 10 15 1 10 17 1 11 16 1 11 17 1 12 13 2 12 18 1 13 16 1 14 15 1 14 18 1 17 18 1', '18 20 H 16.39 -12.70 H 16.39 -9.17 C:17 15.13 -8.10 C:27 19.88 -11.65 C:20 19.88 -10.21 C:20 13.87 -13.04 O 18.22 -8.45 C:25 12.42 -10.21 C:36 12.42 -11.65 C:38 17.78 -12.10 C:43 15.13 -12.39 C:122 15.13 -9.49 C:142 13.87 -10.21 C:87 17.78 -9.76 C:41 18.64 -10.93 C:45 13.87 -11.65 C:46 16.39 -11.65 C:32 16.39 -10.21 17 1 -2 18 2 -2 3 12 1 15 4 -2 15 5 -1 16 6 -1 14 7 -2 8 9 1 8 13 1 9 16 1 10 15 1 10 17 1 11 16 1 11 17 1 12 13 2 12 18 1 13 16 1 14 15 1 14 18 1 17 18 1', 'C15H24O', 220.176, 'C', 'ph54_511_8', 1863, '', '', '1', 1, NULL, NULL),
(9949, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudalanes', '[CH2:12]=[c:1]1[c:11]([CH3:13])[cH:10][c:9]2[c:8](O)[c:7]([CH3:14])[c:6]([CH2:5][CH3:4])[c:3]([CH3:15])[c:2]12', 'C=c1c(C)cc2c(O)c(C)c(CC)c(C)c12', '[CH2:113]=[c:151]1[c:135]([CH3:12])[cH:125][c:127]2[c:145](O)[c:124]([CH3:11])[c:139]([CH2:22][CH3:14])[c:124]([CH3:15])[c:132]12', '16 17 C:12 18.60 -8.17 C:4 11.93 -9.89 C:13 20.34 -10.60 C:14 13.16 -12.00 C:15 15.60 -7.77 O 15.60 -13.35 C:10 18.16 -11.74 C:5 13.16 -9.18 C:11 18.98 -10.60 C:7 14.38 -11.29 C:3 15.60 -9.18 C:8 15.60 -12.00 C:6 14.38 -9.89 C:1 18.16 -9.45 C:9 16.82 -11.29 C:2 16.82 -9.89 1 14 2 2 8 1 3 9 1 4 10 1 5 11 1 6 12 1 7 9 2 7 15 1 8 13 1 9 14 1 10 12 2 10 13 1 11 13 2 11 16 1 12 15 1 14 16 1 15 16 2', '16 17 C 18.60 -8.17 C 11.93 -9.89 C 20.34 -10.60 C 13.16 -12.00 C 15.60 -7.77 O 15.60 -13.35 C 18.16 -11.74 C 13.16 -9.18 C 18.98 -10.60 C 14.38 -11.29 C 15.60 -9.18 C 15.60 -12.00 C 14.38 -9.89 C 18.16 -9.45 C 16.82 -11.29 C 16.82 -9.89 1 14 2 2 8 1 3 9 1 4 10 1 5 11 1 6 12 1 7 9 2 7 15 1 8 13 1 9 14 1 10 12 2 10 13 1 11 13 2 11 16 1 12 15 1 14 16 1 15 16 2', '16 17 C:113 18.60 -8.17 C:14 11.93 -9.89 C:12 20.34 -10.60 C:11 13.16 -12.00 C:15 15.60 -7.77 O 15.60 -13.35 C:125 18.16 -11.74 C:22 13.16 -9.18 C:135 18.98 -10.60 C:124 14.38 -11.29 C:124 15.60 -9.18 C:145 15.60 -12.00 C:139 14.38 -9.89 C:151 18.16 -9.45 C:127 16.82 -11.29 C:132 16.82 -9.89 1 14 2 2 8 1 3 9 1 4 10 1 5 11 1 6 12 1 7 9 2 7 15 1 8 13 1 9 14 1 10 12 2 10 13 1 11 13 2 11 16 1 12 15 1 14 16 1 15 16 2', 'C15H18O', 214.16, 'M', 'np03_310_6', 1502, '', '', '1', 1, NULL, NULL),
(9950, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudalanes', '[CH2:12]=[c:1]1[c:11]([CH3:13])[cH:10][c:9]2[c:8](O)[c:7]([CH3:14])[c:6]([CH2:5][CH2:4][C:16](=O)O[CH3:16001])[c:3]([CH3:15])[c:2]12', 'C=c1c(C)cc2c(O)c(C)c(CCC(=O)OC)c(C)c12', '[CH2:112]=[c:151]1[c:136]([CH3:12])[cH:125][c:128]2[c:145](O)[c:125]([CH3:11])[c:132]([CH2:29][CH2:63][C:172](=O)O[CH3:20])[c:125]([CH3:15])[c:132]12', '20 21 C:12 20.38 -8.16 C:16001 10.11 -9.16 C:13 22.16 -10.58 C:14 14.96 -11.96 C:15 17.38 -7.76 O 12.53 -7.76 O 17.38 -13.36 C:10 19.95 -11.70 C:4 13.74 -9.87 C:5 14.96 -9.16 O 11.31 -9.87 C:16 12.53 -9.16 C:11 20.77 -10.58 C:7 16.17 -11.26 C:3 17.38 -9.16 C:8 17.38 -11.96 C:6 16.17 -9.87 C:1 19.95 -9.43 C:9 18.60 -11.26 C:2 18.60 -9.87 1 18 2 2 11 1 3 13 1 4 14 1 5 15 1 6 12 2 7 16 1 8 13 2 8 19 1 9 10 1 9 12 1 10 17 1 11 12 1 13 18 1 14 16 1 14 17 2 15 17 1 15 20 2 16 19 2 18 20 1 19 20 1', '20 21 C 20.38 -8.16 C 10.11 -9.16 C 22.16 -10.58 C 14.96 -11.96 C 17.38 -7.76 O 12.53 -7.76 O 17.38 -13.36 C 19.95 -11.70 C 13.74 -9.87 C 14.96 -9.16 O 11.31 -9.87 C 12.53 -9.16 C 20.77 -10.58 C 16.17 -11.26 C 17.38 -9.16 C 17.38 -11.96 C 16.17 -9.87 C 19.95 -9.43 C 18.60 -11.26 C 18.60 -9.87 1 18 2 2 11 1 3 13 1 4 14 1 5 15 1 6 12 2 7 16 1 8 13 2 8 19 1 9 10 1 9 12 1 10 17 1 11 12 1 13 18 1 14 16 1 14 17 2 15 17 1 15 20 2 16 19 2 18 20 1 19 20 1', '20 21 C:112 20.38 -8.16 C:20 10.11 -9.16 C:12 22.16 -10.58 C:11 14.96 -11.96 C:15 17.38 -7.76 O 12.53 -7.76 O 17.38 -13.36 C:125 19.95 -11.70 C:63 13.74 -9.87 C:29 14.96 -9.16 O 11.31 -9.87 C:172 12.53 -9.16 C:136 20.77 -10.58 C:125 16.17 -11.26 C:125 17.38 -9.16 C:145 17.38 -11.96 C:132 16.17 -9.87 C:151 19.95 -9.43 C:128 18.60 -11.26 C:132 18.60 -9.87 1 18 2 2 11 1 3 13 1 4 14 1 5 15 1 6 12 2 7 16 1 8 13 2 8 19 1 9 10 1 9 12 1 10 17 1 11 12 1 13 18 1 14 16 1 14 17 2 15 17 1 15 20 2 16 19 2 18 20 1 19 20 1', 'C17H20O3', 272.18, 'M', 'np03_310_7', 1502, '', '', '1', 1, NULL, NULL),
(9951, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudalanes', '[CH2:12]=[c:1]1[c:11]([CH3:13])[cH:10][c:9]2[c:8](O)[c:7]([CH3:14])[c:6]([CH2:5][CH2:4]O)[c:3]([CH3:15])[c:2]12', 'C=c1c(C)cc2c(O)c(C)c(CCO)c(C)c12', '[CH2:113]=[c:151]1[c:136]([CH3:12])[cH:125][c:128]2[c:145](O)[c:125]([CH3:11])[c:133]([CH2:33][CH2:61]O)[c:125]([CH3:15])[c:9999]12', '17 18 C:12 19.19 -8.22 C:13 20.92 -10.64 C:14 13.71 -12.05 C:15 16.17 -7.81 O 11.31 -9.26 O 16.17 -13.41 C:10 18.75 -11.79 C:4 12.48 -9.93 C:5 13.71 -9.26 C:11 19.56 -10.64 C:7 14.94 -11.33 C:3 16.17 -9.26 C:8 16.17 -12.05 C:6 14.94 -9.93 C:1 18.75 -9.50 C:9 17.39 -11.33 C:2 17.39 -9.93 1 15 2 2 10 1 3 11 1 4 12 1 5 8 1 6 13 1 7 10 2 7 16 1 8 9 1 9 14 1 10 15 1 11 13 1 11 14 2 12 14 1 12 17 2 13 16 2 15 17 1 16 17 1', '17 18 C 19.19 -8.22 C 20.92 -10.64 C 13.71 -12.05 C 16.17 -7.81 O 11.31 -9.26 O 16.17 -13.41 C 18.75 -11.79 C 12.48 -9.93 C 13.71 -9.26 C 19.56 -10.64 C 14.94 -11.33 C 16.17 -9.26 C 16.17 -12.05 C 14.94 -9.93 C 18.75 -9.50 C 17.39 -11.33 C 17.39 -9.93 1 15 2 2 10 1 3 11 1 4 12 1 5 8 1 6 13 1 7 10 2 7 16 1 8 9 1 9 14 1 10 15 1 11 13 1 11 14 2 12 14 1 12 17 2 13 16 2 15 17 1 16 17 1', '17 18 C:113 19.19 -8.22 C:12 20.92 -10.64 C:11 13.71 -12.05 C:15 16.17 -7.81 O 11.31 -9.26 O 16.17 -13.41 C:125 18.75 -11.79 C:61 12.48 -9.93 C:33 13.71 -9.26 C:136 19.56 -10.64 C:125 14.94 -11.33 C:125 16.17 -9.26 C:145 16.17 -12.05 C:133 14.94 -9.93 C:151 18.75 -9.50 C:128 17.39 -11.33 C 17.39 -9.93 1 15 2 2 10 1 3 11 1 4 12 1 5 8 1 6 13 1 7 10 2 7 16 1 8 9 1 9 14 1 10 15 1 11 13 1 11 14 2 12 14 1 12 17 2 13 16 2 15 17 1 16 17 1', 'C15H18O2', 230.159, 'M', 'np03_310_8', 1502, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(9952, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudalanes', '[CH3:13][C:11]2=[C:1]([CH2:12]O)[c:2]1[c:3]([CH3:15])[c:6]([CH2:5][CH2:4]O)[c:7]([CH3:14])[c:8](O)[c:9]1[CH2:10]2', 'CC2=C(CO)c1c(C)c(CCO)c(C)c(O)c1C2', '[CH3:13][C:137]2=[C:142]([CH2:56]O)[c:142]1[c:121]([CH3:14])[c:134]([CH2:33][CH2:61]O)[c:120]([CH3:11])[c:148](O)[c:126]1[CH2:40]2', '18 19 C:13 20.92 -10.60 C:14 13.74 -12.01 C:15 16.18 -7.77 O 11.34 -9.22 O 20.52 -7.91 O 16.19 -13.41 C:4 12.51 -9.89 C:12 19.19 -8.17 C:5 13.74 -9.18 C:10 18.75 -11.75 C:11 19.56 -10.60 C:1 18.75 -9.46 C:7 14.98 -11.30 C:3 16.18 -9.18 C:8 16.18 -12.01 C:6 14.98 -9.89 C:9 17.40 -11.30 C:2 17.40 -9.89 1 11 1 2 13 1 3 14 1 4 7 1 5 8 1 6 15 1 7 9 1 8 12 1 9 16 1 10 11 1 10 17 1 11 12 2 12 18 1 13 15 1 13 16 2 14 16 1 14 18 2 15 17 2 17 18 1', '18 19 C 20.92 -10.60 C 13.74 -12.01 C 16.18 -7.77 O 11.34 -9.22 O 20.52 -7.91 O 16.19 -13.41 C 12.51 -9.89 C 19.19 -8.17 C 13.74 -9.18 C 18.75 -11.75 C 19.56 -10.60 C 18.75 -9.46 C 14.98 -11.30 C 16.18 -9.18 C 16.18 -12.01 C 14.98 -9.89 C 17.40 -11.30 C 17.40 -9.89 1 11 1 2 13 1 3 14 1 4 7 1 5 8 1 6 15 1 7 9 1 8 12 1 9 16 1 10 11 1 10 17 1 11 12 2 12 18 1 13 15 1 13 16 2 14 16 1 14 18 2 15 17 2 17 18 1', '18 19 C:13 20.92 -10.60 C:11 13.74 -12.01 C:14 16.18 -7.77 O 11.34 -9.22 O 20.52 -7.91 O 16.19 -13.41 C:61 12.51 -9.89 C:56 19.19 -8.17 C:33 13.74 -9.18 C:40 18.75 -11.75 C:137 19.56 -10.60 C:142 18.75 -9.46 C:120 14.98 -11.30 C:121 16.18 -9.18 C:148 16.18 -12.01 C:134 14.98 -9.89 C:126 17.40 -11.30 C:142 17.40 -9.89 1 11 1 2 13 1 3 14 1 4 7 1 5 8 1 6 15 1 7 9 1 8 12 1 9 16 1 10 11 1 10 17 1 11 12 2 12 18 1 13 15 1 13 16 2 14 16 1 14 18 2 15 17 2 17 18 1', 'C15H20O3', 248.159, 'M', 'np03_310_9', 1502, '', '', '1', 1, NULL, NULL),
(9953, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudalanes', '[CH3:13][C:11]2=[C:1]([CH2:12]O)[c:2]1[c:3]([CH3:15])[c:6]([CH2:5][CH2:4]O)[c:7]([CH3:14])[c:8](O)[c:9]1[CH:10]2O', 'CC2=C(CO)c1c(C)c(CCO)c(C)c(O)c1C2O', '[CH3:12][C:138]2=[C:145]([CH2:55]O)[c:142]1[c:121]([CH3:14])[c:135]([CH2:34][CH2:61]O)[c:121]([CH3:13])[c:148](O)[c:130]1[CH:49]2O', '19 20 C:13 20.93 -10.61 C:14 13.72 -12.01 C:15 16.20 -7.77 O 11.32 -9.22 O 20.53 -7.92 O 16.20 -13.41 O 19.21 -13.04 C:4 12.48 -9.90 C:12 19.21 -8.18 C:5 13.72 -9.19 C:11 19.56 -10.61 C:1 18.76 -9.47 C:7 14.96 -11.31 C:3 16.19 -9.19 C:8 16.20 -12.01 C:6 14.96 -9.90 C:2 17.41 -9.90 C:9 17.41 -11.31 C:10 18.76 -11.75 1 11 1 2 13 1 3 14 1 4 8 1 5 9 1 6 15 1 7 19 1 8 10 1 9 12 1 10 16 1 11 12 2 11 19 1 12 17 1 13 15 1 13 16 2 14 16 1 14 17 2 15 18 2 17 18 1 18 19 1', '19 20 C 20.93 -10.61 C 13.72 -12.01 C 16.20 -7.77 O 11.32 -9.22 O 20.53 -7.92 O 16.20 -13.41 O 19.21 -13.04 C 12.48 -9.90 C 19.21 -8.18 C 13.72 -9.19 C 19.56 -10.61 C 18.76 -9.47 C 14.96 -11.31 C 16.19 -9.19 C 16.20 -12.01 C 14.96 -9.90 C 17.41 -9.90 C 17.41 -11.31 C 18.76 -11.75 1 11 1 2 13 1 3 14 1 4 8 1 5 9 1 6 15 1 7 19 1 8 10 1 9 12 1 10 16 1 11 12 2 11 19 1 12 17 1 13 15 1 13 16 2 14 16 1 14 17 2 15 18 2 17 18 1 18 19 1', '19 20 C:12 20.93 -10.61 C:13 13.72 -12.01 C:14 16.20 -7.77 O 11.32 -9.22 O 20.53 -7.92 O 16.20 -13.41 O 19.21 -13.04 C:61 12.48 -9.90 C:55 19.21 -8.18 C:34 13.72 -9.19 C:138 19.56 -10.61 C:145 18.76 -9.47 C:121 14.96 -11.31 C:121 16.19 -9.19 C:148 16.20 -12.01 C:135 14.96 -9.90 C:142 17.41 -9.90 C:130 17.41 -11.31 C:49 18.76 -11.75 1 11 1 2 13 1 3 14 1 4 8 1 5 9 1 6 15 1 7 19 1 8 10 1 9 12 1 10 16 1 11 12 2 11 19 1 12 17 1 13 15 1 13 16 2 14 16 1 14 17 2 15 18 2 17 18 1 18 19 1', 'C15H20O4', 264.158, 'D+M', 'np03_310_10', 1502, '', '1', '1', 1, NULL, NULL),
(9954, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH2:14]=[C:7]2[C:8](=O)[C:9]1=[C:2]([CH2:1][C@:11]([CH3:13])([C:12](=O)O)[CH2:10]1)[C@:3]([CH3:15])(O)[C@@:6]23[CH2:4][CH2:5]3', 'C=C2C(=O)C1=C(C[C@](C)(C(=O)O)C1)[C@](C)(O)[C@@]23CC3', '[CH2:117]=[C:150]2[C:188](=O)[C:135]1=[C:184]([CH2:46][C@:27]([CH3:27])([C:173](=O)O)[CH2:43]1)[C@:71]([CH3:26])(O)[C@@:34]23[CH2:5][CH2:14]3', '19 21 C:14 12.09 -11.93 C:15 15.23 -7.92 C:13 18.98 -9.49 O 18.62 -12.83 O 14.55 -13.28 O 20.31 -11.22 O 13.87 -7.92 C:4 12.64 -8.62 C:5 11.95 -9.80 C:10 17.14 -11.66 C:1 17.14 -9.35 C:7 13.33 -11.22 C:12 18.98 -11.52 C:8 14.55 -11.93 C:9 15.79 -11.22 C:2 15.79 -9.80 C:3 14.55 -9.08 C:11 17.98 -10.50 C:6 13.33 -9.80 1 12 2 17 2 -2 18 3 -1 4 13 2 5 14 2 6 13 1 17 7 -1 8 9 1 19 8 -2 19 9 -1 10 15 1 10 18 1 11 16 1 11 18 1 12 14 1 12 19 1 18 13 -2 14 15 1 15 16 2 16 17 1 17 19 1', '19 21 C 12.09 -11.93 C 15.23 -7.92 C 18.98 -9.49 O 18.62 -12.83 O 14.55 -13.28 O 20.31 -11.22 O 13.87 -7.92 C 12.64 -8.62 C 11.95 -9.80 C 17.14 -11.66 C 17.14 -9.35 C 13.33 -11.22 C 18.98 -11.52 C 14.55 -11.93 C 15.79 -11.22 C 15.79 -9.80 C 14.55 -9.08 C 17.98 -10.50 C 13.33 -9.80 1 12 2 17 2 -2 18 3 -1 4 13 2 5 14 2 6 13 1 17 7 -1 8 9 1 19 8 -2 19 9 -1 10 15 1 10 18 1 11 16 1 11 18 1 12 14 1 12 19 1 18 13 -2 14 15 1 15 16 2 16 17 1 17 19 1', '19 21 C:117 12.09 -11.93 C:26 15.23 -7.92 C:27 18.98 -9.49 O 18.62 -12.83 O 14.55 -13.28 O 20.31 -11.22 O 13.87 -7.92 C:5 12.64 -8.62 C:14 11.95 -9.80 C:43 17.14 -11.66 C:46 17.14 -9.35 C:150 13.33 -11.22 C:173 18.98 -11.52 C:188 14.55 -11.93 C:135 15.79 -11.22 C:184 15.79 -9.80 C:71 14.55 -9.08 C:27 17.98 -10.50 C:34 13.33 -9.80 1 12 2 17 2 -2 18 3 -1 4 13 2 5 14 2 6 13 1 17 7 -1 8 9 1 19 8 -2 19 9 -1 10 15 1 10 18 1 11 16 1 11 18 1 12 14 1 12 19 1 18 13 -2 14 15 1 15 16 2 16 17 1 17 19 1', 'C15H18O4', 262.158, 'M', 'np97_188_1', 549, '', '6', '1', 1, NULL, NULL),
(9955, 'Illudin F', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH2:15]=[C:3]1[C:2]3=[C:9]([C:8](=O)[C@:7]([CH3:14])(O)[C@@:6]12[CH2:4][CH2:5]2)[C@@H:10](O)[C@@:11]([CH3:13])([CH3:12])[C@@H:1]3O', 'C=C1C3=C(C(=O)[C@](C)(O)[C@@]12CC2)[C@@H](O)[C@@](C)(C)[C@@H]3O', '[CH2:115]=[C:143]1[C:160]3=[C:136]([C:202](=O)[C@:75]([CH3:25])(O)[C@@:31]12[CH2:5][CH2:14]2)[C@@H:79](O)[C@@:46]([CH3:26])([CH3:17])[C@@H:83]3O', '19 21 C:15 14.50 -8.86 C:13 19.06 -10.75 C:12 19.06 -12.84 C:14 11.97 -13.26 O 14.49 -14.66 O 17.60 -9.28 O 17.59 -14.32 O 12.03 -11.82 C:4 12.53 -9.85 C:5 11.83 -11.07 C:3 14.50 -10.33 C:8 14.50 -13.26 C:2 15.77 -11.07 C:9 15.77 -12.53 C:1 17.17 -10.61 C:10 17.17 -12.99 C:11 18.03 -11.79 C:7 13.24 -12.53 C:6 13.24 -11.07 1 11 2 17 2 -1 17 3 -2 18 4 -1 5 12 2 15 6 -1 16 7 -2 18 8 -2 9 10 1 19 9 -1 19 10 -2 11 13 1 11 19 1 12 14 1 12 18 1 13 14 2 13 15 1 14 16 1 15 17 1 16 17 1 18 19 1', '19 21 C 14.50 -8.86 C 19.06 -10.75 C 19.06 -12.84 C 11.97 -13.26 O 14.49 -14.66 O 17.60 -9.28 O 17.59 -14.32 O 12.03 -11.82 C 12.53 -9.85 C 11.83 -11.07 C 14.50 -10.33 C 14.50 -13.26 C 15.77 -11.07 C 15.77 -12.53 C 17.17 -10.61 C 17.17 -12.99 C 18.03 -11.79 C 13.24 -12.53 C 13.24 -11.07 1 11 2 17 2 -1 17 3 -2 18 4 -1 5 12 2 15 6 -1 16 7 -2 18 8 -2 9 10 1 19 9 -1 19 10 -2 11 13 1 11 19 1 12 14 1 12 18 1 13 14 2 13 15 1 14 16 1 15 17 1 16 17 1 18 19 1', '19 21 C:115 14.50 -8.86 C:26 19.06 -10.75 C:17 19.06 -12.84 C:25 11.97 -13.26 O 14.49 -14.66 O 17.60 -9.28 O 17.59 -14.32 O 12.03 -11.82 C:5 12.53 -9.85 C:14 11.83 -11.07 C:143 14.50 -10.33 C:202 14.50 -13.26 C:160 15.77 -11.07 C:136 15.77 -12.53 C:83 17.17 -10.61 C:79 17.17 -12.99 C:46 18.03 -11.79 C:75 13.24 -12.53 C:31 13.24 -11.07 1 11 2 17 2 -1 17 3 -2 18 4 -1 5 12 2 15 6 -1 16 7 -2 18 8 -2 9 10 1 19 9 -1 19 10 -2 11 13 1 11 19 1 12 14 1 12 18 1 13 14 2 13 15 1 14 16 1 15 17 1 16 17 1 18 19 1', 'C15H20O4', 264.158, 'C', 'np99_1542_1', 265, '', '6', '1', 1, NULL, NULL),
(9956, 'Illudin G', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH2:15]=[C:3]1[C:2]3=[C:9]([C:8](=O)[C@:7]([CH3:14])(O)[C@@:6]12[CH2:4][CH2:5]2)[C@@H:10](O)[C@@:11]([CH3:13])([CH3:12])[C@H:1]3O', 'C=C1C3=C(C(=O)[C@](C)(O)[C@@]12CC2)[C@@H](O)[C@@](C)(C)[C@H]3O', '[CH2:115]=[C:143]1[C:160]3=[C:136]([C:202](=O)[C@:75]([CH3:25])(O)[C@@:31]12[CH2:14][CH2:5]2)[C@@H:79](O)[C@@:46]([CH3:26])([CH3:17])[C@H:83]3O', '19 21 C:15 14.64 -8.32 C:13 19.07 -10.13 C:12 19.07 -12.16 C:14 12.21 -12.56 O 14.64 -13.91 O 17.65 -8.70 O 17.64 -13.58 O 12.27 -11.17 C:4 12.74 -9.25 C:5 12.07 -10.45 C:3 14.65 -9.72 C:8 14.65 -12.56 C:2 15.89 -10.45 C:9 15.89 -11.86 C:1 17.25 -9.99 C:10 17.25 -12.31 C:11 18.07 -11.14 C:7 13.43 -11.86 C:6 13.43 -10.45 1 11 2 17 2 -1 17 3 -2 18 4 -1 5 12 2 15 6 -2 16 7 -2 18 8 -2 9 10 1 19 9 -1 19 10 -2 11 13 1 11 19 1 12 14 1 12 18 1 13 14 2 13 15 1 14 16 1 15 17 1 16 17 1 18 19 1', '19 21 C 14.64 -8.32 C 19.07 -10.13 C 19.07 -12.16 C 12.21 -12.56 O 14.64 -13.91 O 17.65 -8.70 O 17.64 -13.58 O 12.27 -11.17 C 12.74 -9.25 C 12.07 -10.45 C 14.65 -9.72 C 14.65 -12.56 C 15.89 -10.45 C 15.89 -11.86 C 17.25 -9.99 C 17.25 -12.31 C 18.07 -11.14 C 13.43 -11.86 C 13.43 -10.45 1 11 2 17 2 -1 17 3 -2 18 4 -1 5 12 2 15 6 -2 16 7 -2 18 8 -2 9 10 1 19 9 -1 19 10 -2 11 13 1 11 19 1 12 14 1 12 18 1 13 14 2 13 15 1 14 16 1 15 17 1 16 17 1 18 19 1', '19 21 C:115 14.64 -8.32 C:26 19.07 -10.13 C:17 19.07 -12.16 C:25 12.21 -12.56 O 14.64 -13.91 O 17.65 -8.70 O 17.64 -13.58 O 12.27 -11.17 C:14 12.74 -9.25 C:5 12.07 -10.45 C:143 14.65 -9.72 C:202 14.65 -12.56 C:160 15.89 -10.45 C:136 15.89 -11.86 C:83 17.25 -9.99 C:79 17.25 -12.31 C:46 18.07 -11.14 C:75 13.43 -11.86 C:31 13.43 -10.45 1 11 2 17 2 -1 17 3 -2 18 4 -1 5 12 2 15 6 -2 16 7 -2 18 8 -2 9 10 1 19 9 -1 19 10 -2 11 13 1 11 19 1 12 14 1 12 18 1 13 14 2 13 15 1 14 16 1 15 17 1 16 17 1 18 19 1', 'C15H20O4', 264.158, 'C', 'np99_1542_2', 265, '', '', '1', 1, NULL, NULL),
(9957, 'Illudin H', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:12][C@:11]1([CH3:13])[C@H:10](O)[C:9]3=[C:2]([C@H:1]1O)[C@:3]([CH3:15])(O)[C@:6]2([CH2:5][CH2:4]2)[C@@:7]([CH3:14])(O)[C:8]3=O', 'C[C@]1(C)[C@H](O)C3=C([C@H]1O)[C@](C)(O)[C@]2(CC2)[C@@](C)(O)C3=O', '[CH3:25][C@:49]1([CH3:16])[C@H:79](O)[C:136]3=[C:161]([C@H:82]1O)[C@:72]([CH3:24])(O)[C@:34]2([CH2:7][CH2:4]2)[C@@:76]([CH3:26])(O)[C:202]3=O', '20 22 C:12 19.66 -11.52 C:13 19.66 -9.48 C:14 13.30 -12.40 C:15 15.89 -7.89 O 15.21 -13.29 O 18.23 -12.97 O 18.23 -8.05 O 12.62 -11.22 O 14.53 -7.89 C:5 12.62 -9.79 C:4 13.30 -8.59 C:8 15.21 -11.93 C:9 16.45 -11.22 C:2 16.45 -9.79 C:10 17.81 -11.66 C:1 17.81 -9.34 C:11 18.66 -10.49 C:7 13.99 -11.22 C:3 15.21 -9.06 C:6 13.99 -9.79 17 1 -2 17 2 -1 18 3 -1 19 4 -2 5 12 2 15 6 -2 16 7 -1 18 8 -2 19 9 -1 10 11 1 20 10 -1 20 11 -2 12 13 1 12 18 1 13 14 2 13 15 1 14 16 1 14 19 1 15 17 1 16 17 1 18 20 1 19 20 1', '20 22 C 19.66 -11.52 C 19.66 -9.48 C 13.30 -12.40 C 15.89 -7.89 O 15.21 -13.29 O 18.23 -12.97 O 18.23 -8.05 O 12.62 -11.22 O 14.53 -7.89 C 12.62 -9.79 C 13.30 -8.59 C 15.21 -11.93 C 16.45 -11.22 C 16.45 -9.79 C 17.81 -11.66 C 17.81 -9.34 C 18.66 -10.49 C 13.99 -11.22 C 15.21 -9.06 C 13.99 -9.79 17 1 -2 17 2 -1 18 3 -1 19 4 -2 5 12 2 15 6 -2 16 7 -1 18 8 -2 19 9 -1 10 11 1 20 10 -1 20 11 -2 12 13 1 12 18 1 13 14 2 13 15 1 14 16 1 14 19 1 15 17 1 16 17 1 18 20 1 19 20 1', '20 22 C:25 19.66 -11.52 C:16 19.66 -9.48 C:26 13.30 -12.40 C:24 15.89 -7.89 O 15.21 -13.29 O 18.23 -12.97 O 18.23 -8.05 O 12.62 -11.22 O 14.53 -7.89 C:7 12.62 -9.79 C:4 13.30 -8.59 C:202 15.21 -11.93 C:136 16.45 -11.22 C:161 16.45 -9.79 C:79 17.81 -11.66 C:82 17.81 -9.34 C:49 18.66 -10.49 C:76 13.99 -11.22 C:72 15.21 -9.06 C:34 13.99 -9.79 17 1 -2 17 2 -1 18 3 -1 19 4 -2 5 12 2 15 6 -2 16 7 -1 18 8 -2 19 9 -1 10 11 1 20 10 -1 20 11 -2 12 13 1 12 18 1 13 14 2 13 15 1 14 16 1 14 19 1 15 17 1 16 17 1 18 20 1 19 20 1', 'C15H22O5', 282.158, 'A', 'np99_1542_3', 265, '', '', '1', 1, NULL, NULL),
(9958, 'Illudin B', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:12][C@:11]1([CH3:13])[C@H:10](O)[C:9]3=[C:2]([C@@H:1]1O)[C@:3]([CH3:15])(O)[C@:6]2([CH2:5][CH2:4]2)[C@@:7]([CH3:14])(O)[C:8]3=O', 'C[C@]1(C)[C@H](O)C3=C([C@@H]1O)[C@](C)(O)[C@]2(CC2)[C@@](C)(O)C3=O', '[CH3:21][C@:48]1([CH3:20])[C@H:79](O)[C:135]3=[C:164]([C@@H:83]1O)[C@:71]([CH3:25])(O)[C@:30]2([CH2:7][CH2:4]2)[C@@:75]([CH3:28])(O)[C:201]3=O', '20 22 C:12 19.64 -11.51 C:13 19.64 -9.47 C:14 13.29 -12.39 C:15 15.88 -7.88 O 15.20 -13.28 O 18.21 -12.96 O 18.21 -8.04 O 12.61 -11.21 O 14.52 -7.88 C:5 12.61 -9.78 C:4 13.29 -8.58 C:8 15.20 -11.92 C:9 16.44 -11.21 C:2 16.44 -9.78 C:10 17.80 -11.65 C:1 17.80 -9.33 C:11 18.64 -10.48 C:7 13.98 -11.21 C:3 15.20 -9.05 C:6 13.98 -9.78 17 1 -2 17 2 -1 18 3 -1 19 4 -2 5 12 2 15 6 -2 16 7 -2 18 8 -2 19 9 -1 10 11 1 20 10 -1 20 11 -2 12 13 1 12 18 1 13 14 2 13 15 1 14 16 1 14 19 1 15 17 1 16 17 1 18 20 1 19 20 1', '20 22 C 19.64 -11.51 C 19.64 -9.47 C 13.29 -12.39 C 15.88 -7.88 O 15.20 -13.28 O 18.21 -12.96 O 18.21 -8.04 O 12.61 -11.21 O 14.52 -7.88 C 12.61 -9.78 C 13.29 -8.58 C 15.20 -11.92 C 16.44 -11.21 C 16.44 -9.78 C 17.80 -11.65 C 17.80 -9.33 C 18.64 -10.48 C 13.98 -11.21 C 15.20 -9.05 C 13.98 -9.78 17 1 -2 17 2 -1 18 3 -1 19 4 -2 5 12 2 15 6 -2 16 7 -2 18 8 -2 19 9 -1 10 11 1 20 10 -1 20 11 -2 12 13 1 12 18 1 13 14 2 13 15 1 14 16 1 14 19 1 15 17 1 16 17 1 18 20 1 19 20 1', '20 22 C:21 19.64 -11.51 C:20 19.64 -9.47 C:28 13.29 -12.39 C:25 15.88 -7.88 O 15.20 -13.28 O 18.21 -12.96 O 18.21 -8.04 O 12.61 -11.21 O 14.52 -7.88 C:7 12.61 -9.78 C:4 13.29 -8.58 C:201 15.20 -11.92 C:135 16.44 -11.21 C:164 16.44 -9.78 C:79 17.80 -11.65 C:83 17.80 -9.33 C:48 18.64 -10.48 C:75 13.98 -11.21 C:71 15.20 -9.05 C:30 13.98 -9.78 17 1 -2 17 2 -1 18 3 -1 19 4 -2 5 12 2 15 6 -2 16 7 -2 18 8 -2 19 9 -1 10 11 1 20 10 -1 20 11 -2 12 13 1 12 18 1 13 14 2 13 15 1 14 16 1 14 19 1 15 17 1 16 17 1 18 20 1 19 20 1', 'C15H22O5', 282.158, 'A', 'np99_1542_4', 265, '', '', '1', 1, NULL, NULL),
(9959, 'Illudin I', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:14][C@@H:7]2[C:8](=O)[C:9]1=[C:2]([CH2:1][C@:11]([CH3:13])([CH2:12]O)[CH2:10]1)[C@:3]([CH3:15])(O)[C@:6]23[CH2:5][CH2:4]3', 'C[C@@H]2C(=O)C1=C(C[C@](C)(CO)C1)[C@](C)(O)[C@]23CC3', '[CH3:10][C@@H:45]2[C:199](=O)[C:135]1=[C:165]([CH2:42][C@:42]([CH3:25])([CH2:71]O)[CH2:40]1)[C@:71]([CH3:25])(O)[C@:30]23[CH2:3][CH2:5]3', '18 20 C:14 12.63 -12.59 C:13 19.73 -10.08 C:15 15.87 -8.45 O 15.17 -13.99 O 19.35 -13.52 O 14.47 -8.45 C:12 19.73 -12.17 C:5 12.49 -10.40 C:4 13.21 -9.17 C:10 17.84 -12.32 C:1 17.84 -9.94 C:8 15.18 -12.59 C:9 16.45 -11.86 C:2 16.45 -10.40 C:7 13.92 -11.86 C:11 18.70 -11.12 C:3 15.18 -9.65 C:6 13.92 -10.40 15 1 -1 16 2 -1 17 3 -2 4 12 2 5 7 1 17 6 -1 16 7 -2 8 9 1 18 8 -1 18 9 -2 10 13 1 10 16 1 11 14 1 11 16 1 12 13 1 12 15 1 13 14 2 14 17 1 15 18 1 17 18 1', '18 20 C 12.63 -12.59 C 19.73 -10.08 C 15.87 -8.45 O 15.17 -13.99 O 19.35 -13.52 O 14.47 -8.45 C 19.73 -12.17 C 12.49 -10.40 C 13.21 -9.17 C 17.84 -12.32 C 17.84 -9.94 C 15.18 -12.59 C 16.45 -11.86 C 16.45 -10.40 C 13.92 -11.86 C 18.70 -11.12 C 15.18 -9.65 C 13.92 -10.40 15 1 -1 16 2 -1 17 3 -2 4 12 2 5 7 1 17 6 -1 16 7 -2 8 9 1 18 8 -1 18 9 -2 10 13 1 10 16 1 11 14 1 11 16 1 12 13 1 12 15 1 13 14 2 14 17 1 15 18 1 17 18 1', '18 20 C:10 12.63 -12.59 C:25 19.73 -10.08 C:25 15.87 -8.45 O 15.17 -13.99 O 19.35 -13.52 O 14.47 -8.45 C:71 19.73 -12.17 C:3 12.49 -10.40 C:5 13.21 -9.17 C:40 17.84 -12.32 C:42 17.84 -9.94 C:199 15.18 -12.59 C:135 16.45 -11.86 C:165 16.45 -10.40 C:45 13.92 -11.86 C:42 18.70 -11.12 C:71 15.18 -9.65 C:30 13.92 -10.40 15 1 -1 16 2 -1 17 3 -2 4 12 2 5 7 1 17 6 -1 16 7 -2 8 9 1 18 8 -1 18 9 -2 10 13 1 10 16 1 11 14 1 11 16 1 12 13 1 12 15 1 13 14 2 14 17 1 15 18 1 17 18 1', 'C15H22O3', 250.159, 'C', 'ph65_381_1', 1874, '', '6', '1', 1, NULL, NULL),
(9960, 'Illudin I2', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:14][C@H:7]2[C:8](=O)[C:9]1=[C:2]([CH2:1][C@:11]([CH3:13])([CH2:12]O)[CH2:10]1)[C@:3]([CH3:15])(O)[C@@:6]23[CH2:4][CH2:5]3', 'C[C@H]2C(=O)C1=C(C[C@](C)(CO)C1)[C@](C)(O)[C@@]23CC3', '[CH3:14][C@H:48]2[C:199](=O)[C:135]1=[C:164]([CH2:42][C@:43]([CH3:25])([CH2:71]O)[CH2:40]1)[C@:70]([CH3:25])(O)[C@@:31]23[CH2:6][CH2:9]3', '18 20 C:14 12.73 -11.91 C:13 19.61 -9.48 C:15 15.87 -7.90 O 15.19 -13.26 O 19.24 -12.81 O 14.51 -7.90 C:12 19.61 -11.50 C:4 13.29 -8.60 C:5 12.60 -9.79 C:10 17.78 -11.65 C:1 17.78 -9.34 C:8 15.19 -11.91 C:9 16.43 -11.20 C:2 16.43 -9.79 C:7 13.98 -11.20 C:11 18.61 -10.49 C:3 15.19 -9.06 C:6 13.98 -9.79 15 1 -2 16 2 -1 17 3 -2 4 12 2 5 7 1 17 6 -1 16 7 -2 8 9 1 18 8 -2 18 9 -1 10 13 1 10 16 1 11 14 1 11 16 1 12 13 1 12 15 1 13 14 2 14 17 1 15 18 1 17 18 1', '18 20 C 12.73 -11.91 C 19.61 -9.48 C 15.87 -7.90 O 15.19 -13.26 O 19.24 -12.81 O 14.51 -7.90 C 19.61 -11.50 C 13.29 -8.60 C 12.60 -9.79 C 17.78 -11.65 C 17.78 -9.34 C 15.19 -11.91 C 16.43 -11.20 C 16.43 -9.79 C 13.98 -11.20 C 18.61 -10.49 C 15.19 -9.06 C 13.98 -9.79 15 1 -2 16 2 -1 17 3 -2 4 12 2 5 7 1 17 6 -1 16 7 -2 8 9 1 18 8 -2 18 9 -1 10 13 1 10 16 1 11 14 1 11 16 1 12 13 1 12 15 1 13 14 2 14 17 1 15 18 1 17 18 1', '18 20 C:14 12.73 -11.91 C:25 19.61 -9.48 C:25 15.87 -7.90 O 15.19 -13.26 O 19.24 -12.81 O 14.51 -7.90 C:71 19.61 -11.50 C:6 13.29 -8.60 C:9 12.60 -9.79 C:40 17.78 -11.65 C:42 17.78 -9.34 C:199 15.19 -11.91 C:135 16.43 -11.20 C:164 16.43 -9.79 C:48 13.98 -11.20 C:43 18.61 -10.49 C:70 15.19 -9.06 C:31 13.98 -9.79 15 1 -2 16 2 -1 17 3 -2 4 12 2 5 7 1 17 6 -1 16 7 -2 8 9 1 18 8 -2 18 9 -1 10 13 1 10 16 1 11 14 1 11 16 1 12 13 1 12 15 1 13 14 2 14 17 1 15 18 1 17 18 1', 'C15H22O3', 250.159, '', 'ph65_381_2', 1874, 'Solvent not indicated', '', '1', 1, NULL, NULL),
(9961, 'Illudin J2', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:14][C@@H:7]2[C:8](=O)[C:9]1=[C:2]([CH2:1][C@@:11]([CH3:12])([CH2:13]O)[CH2:10]1)[C@:3]([CH3:15])(O)[C@@:6]23[CH2:4][CH2:5]3', 'C[C@@H]2C(=O)C1=C(C[C@@](C)(CO)C1)[C@](C)(O)[C@@]23CC3', '[CH3:14][C@@H:48]2[C:200](=O)[C:136]1=[C:164]([CH2:42][C@@:42]([CH3:25])([CH2:71]O)[CH2:40]1)[C@:71]([CH3:25])(O)[C@@:30]23[CH2:6][CH2:10]3', '18 20 C:14 12.73 -11.96 C:12 19.61 -11.55 C:15 15.87 -7.95 O 15.19 -13.31 O 19.25 -8.18 O 14.51 -7.95 C:13 19.61 -9.53 C:4 13.29 -8.65 C:5 12.60 -9.84 C:10 17.78 -11.70 C:1 17.78 -9.39 C:8 15.20 -11.96 C:9 16.43 -11.25 C:2 16.43 -9.84 C:7 13.98 -11.25 C:11 18.61 -10.54 C:3 15.20 -9.11 C:6 13.98 -9.84 15 1 -1 16 2 -2 17 3 -2 4 12 2 5 7 1 17 6 -1 16 7 -1 8 9 1 18 8 -2 18 9 -1 10 13 1 10 16 1 11 14 1 11 16 1 12 13 1 12 15 1 13 14 2 14 17 1 15 18 1 17 18 1', '18 20 C 12.73 -11.96 C 19.61 -11.55 C 15.87 -7.95 O 15.19 -13.31 O 19.25 -8.18 O 14.51 -7.95 C 19.61 -9.53 C 13.29 -8.65 C 12.60 -9.84 C 17.78 -11.70 C 17.78 -9.39 C 15.20 -11.96 C 16.43 -11.25 C 16.43 -9.84 C 13.98 -11.25 C 18.61 -10.54 C 15.20 -9.11 C 13.98 -9.84 15 1 -1 16 2 -2 17 3 -2 4 12 2 5 7 1 17 6 -1 16 7 -1 8 9 1 18 8 -2 18 9 -1 10 13 1 10 16 1 11 14 1 11 16 1 12 13 1 12 15 1 13 14 2 14 17 1 15 18 1 17 18 1', '18 20 C:14 12.73 -11.96 C:25 19.61 -11.55 C:25 15.87 -7.95 O 15.19 -13.31 O 19.25 -8.18 O 14.51 -7.95 C:71 19.61 -9.53 C:6 13.29 -8.65 C:10 12.60 -9.84 C:40 17.78 -11.70 C:42 17.78 -9.39 C:200 15.20 -11.96 C:136 16.43 -11.25 C:164 16.43 -9.84 C:48 13.98 -11.25 C:42 18.61 -10.54 C:71 15.20 -9.11 C:30 13.98 -9.84 15 1 -1 16 2 -2 17 3 -2 4 12 2 5 7 1 17 6 -1 16 7 -1 8 9 1 18 8 -2 18 9 -1 10 13 1 10 16 1 11 14 1 11 16 1 12 13 1 12 15 1 13 14 2 14 17 1 15 18 1 17 18 1', 'C15H22O3', 250.159, '', 'ph65_381_4', 1874, 'Solvent not indicated', '', '1', 1, NULL, NULL),
(9962, 'Mundulinol', '', 'Flavonoids', 'Flavonoids', 'Flavanonols', '[CH3:8004][C:8003]([CH3:8005])=[CH:8002][CH2:8001][c:8]3[c:7]1O[C:6003]([CH3:6005])([CH3:6004])[CH:6002]=[CH:6001][c:6]1[c:5](O)[c:10]4[C:4](=O)[C@H:3](O)[C@@H:2]([c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)O[c:9]34', 'CC(C)=CCc3c1OC(C)(C)C=Cc1c(O)c4C(=O)[C@H](O)[C@@H](c2ccccc2)Oc34', '[CH3:9999][C:9999]([CH3:9999])=[CH:9999][CH2:9999][c:103]3[c:159]1O[C:9999]([CH3:9999])([CH3:9999])[CH:9999]=[CH:9999][c:108]1[c:156](O)[c:100]4[C:196](=O)[C@H:72](O)[C@@H:83]([c:136]2[cH:127][cH:128][cH:129][cH:128][cH:127]2)O[c:160]34', '30 33 C:8004 14.95 -6.38 C:8005 17.36 -6.40 C:6005 11.29 -9.88 C:6004 10.08 -11.98 O 17.36 -14.78 O 14.95 -14.78 O 19.78 -13.38 C:6001 12.51 -13.38 C:6002 11.29 -12.68 C:8002 16.15 -8.49 C:104 22.21 -9.18 C:103 21.00 -8.48 C:105 22.21 -10.58 C:102 19.78 -9.18 C:106 21.00 -11.28 C:8001 14.94 -9.18 O 17.36 -10.58 O 12.51 -10.58 C:8003 16.15 -7.09 C:4 17.36 -13.38 C:5 14.94 -13.38 C:101 19.78 -10.58 C:6 13.72 -12.68 C:8 14.95 -10.58 C:7 13.72 -11.28 C:9 16.15 -11.28 C:10 16.15 -12.68 C:3 18.57 -12.68 C:2 18.57 -11.28 C:6003 11.29 -11.28 1 19 1 2 19 1 3 30 1 4 30 1 5 20 2 6 21 1 28 7 -1 8 9 2 8 23 1 9 30 1 10 16 1 10 19 2 11 12 1 11 13 2 12 14 2 13 15 1 14 22 1 15 22 2 16 24 1 17 26 1 17 29 1 18 25 1 18 30 1 20 27 1 20 28 1 21 23 2 21 27 1 29 22 -2 23 25 1 24 25 2 24 26 1 26 27 2 28 29 1', '30 33 C 14.95 -6.38 C 17.36 -6.40 C 11.29 -9.88 C 10.08 -11.98 O 17.36 -14.78 O 14.95 -14.78 O 19.78 -13.38 C 12.51 -13.38 C 11.29 -12.68 C 16.15 -8.49 C 22.21 -9.18 C 21.00 -8.48 C 22.21 -10.58 C 19.78 -9.18 C 21.00 -11.28 C 14.94 -9.18 O 17.36 -10.58 O 12.51 -10.58 C 16.15 -7.09 C 17.36 -13.38 C 14.94 -13.38 C 19.78 -10.58 C 13.72 -12.68 C 14.95 -10.58 C 13.72 -11.28 C 16.15 -11.28 C 16.15 -12.68 C 18.57 -12.68 C 18.57 -11.28 C 11.29 -11.28 1 19 1 2 19 1 3 30 1 4 30 1 5 20 2 6 21 1 28 7 -1 8 9 2 8 23 1 9 30 1 10 16 1 10 19 2 11 12 1 11 13 2 12 14 2 13 15 1 14 22 1 15 22 2 16 24 1 17 26 1 17 29 1 18 25 1 18 30 1 20 27 1 20 28 1 21 23 2 21 27 1 29 22 -2 23 25 1 24 25 2 24 26 1 26 27 2 28 29 1', '30 33 C 14.95 -6.38 C 17.36 -6.40 C 11.29 -9.88 C 10.08 -11.98 O 17.36 -14.78 O 14.95 -14.78 O 19.78 -13.38 C 12.51 -13.38 C 11.29 -12.68 C 16.15 -8.49 C:129 22.21 -9.18 C:128 21.00 -8.48 C:128 22.21 -10.58 C:127 19.78 -9.18 C:127 21.00 -11.28 C 14.94 -9.18 O 17.36 -10.58 O 12.51 -10.58 C 16.15 -7.09 C:196 17.36 -13.38 C:156 14.94 -13.38 C:136 19.78 -10.58 C:108 13.72 -12.68 C:103 14.95 -10.58 C:159 13.72 -11.28 C:160 16.15 -11.28 C:100 16.15 -12.68 C:72 18.57 -12.68 C:83 18.57 -11.28 C 11.29 -11.28 1 19 1 2 19 1 3 30 1 4 30 1 5 20 2 6 21 1 28 7 -1 8 9 2 8 23 1 9 30 1 10 16 1 10 19 2 11 12 1 11 13 2 12 14 2 13 15 1 14 22 1 15 22 2 16 24 1 17 26 1 17 29 1 18 25 1 18 30 1 20 27 1 20 28 1 21 23 2 21 27 1 29 22 -2 23 25 1 24 25 2 24 26 1 26 27 2 28 29 1', 'C25H26O5', 406.264, ' -', 'Fv-3.142', 989, '', '', '3', 1, NULL, NULL),
(9963, '', '', 'Flavonoids', 'Flavonoids', 'Flavanonols', '[CH3:8005][C:8003]([CH3:8004])=[CH:8002][CH2:8001][c:8]3[c:7]1O[C:6003]([CH3:6004])([CH3:6005])[CH:6002]=[CH:6001][c:6]1[c:5](O[C:5001]([CH3:5002])=O)[c:10]4[C:4](=O)[C@H:3](O[C:3001]([CH3:3002])=O)[C@@H:2]([c:101]2[cH:106][cH:105][cH:104][cH:103][cH:102]2)O[c:9]34', 'CC(C)=CCc3c1OC(C)(C)C=Cc1c(OC(C)=O)c4C(=O)[C@H](OC(C)=O)[C@@H](c2ccccc2)Oc34', '[CH3:9999][C:9999]([CH3:9999])=[CH:9999][CH2:9999][c:110]3[c:157]1O[C:9999]([CH3:9999])([CH3:9999])[CH:9999]=[CH:9999][c:116]1[c:144](O[C:9999]([CH3:9999])=O)[c:106]4[C:185](=O)[C@H:73](O[C:9999]([CH3:9999])=O)[C@@H:81]([c:135]2[cH:127][cH:128][cH:130][cH:128][cH:127]2)O[c:160]34', '36 39 C:8005 17.36 -5.34 C:8004 14.94 -5.32 C:5002 13.74 -15.83 C:3002 20.99 -14.42 C:6004 10.08 -10.92 C:6005 11.29 -8.82 O 12.52 -13.74 O 18.57 -14.42 O 17.36 -13.72 C:6001 12.52 -12.32 C:6002 11.29 -11.62 C:8002 16.15 -7.43 C:104 22.21 -8.12 C:105 22.21 -9.52 C:103 21.00 -7.42 C:106 20.99 -10.22 C:102 19.78 -8.12 C:8001 14.94 -8.12 O 14.95 -13.72 O 19.78 -12.32 O 17.36 -9.52 O 12.52 -9.52 C:8003 16.15 -6.03 C:5001 13.74 -14.43 C:3001 19.78 -13.72 C:4 17.36 -12.32 C:101 19.78 -9.52 C:6 13.74 -11.62 C:8 14.94 -9.52 C:5 14.94 -12.32 C:7 13.74 -10.22 C:9 16.15 -10.22 C:10 16.15 -11.62 C:3 18.57 -11.62 C:2 18.57 -10.22 C:6003 11.29 -10.22 1 23 1 2 23 1 3 24 1 4 25 1 5 36 1 6 36 1 7 24 2 8 25 2 9 26 2 10 11 2 10 28 1 11 36 1 12 18 1 12 23 2 13 14 2 13 15 1 14 16 1 15 17 2 16 27 2 17 27 1 18 29 1 19 24 1 19 30 1 20 25 1 34 20 -1 21 32 1 21 35 1 22 31 1 22 36 1 26 33 1 26 34 1 35 27 -2 28 30 2 28 31 1 29 31 2 29 32 1 30 33 1 32 33 2 34 35 1', '36 39 C 17.36 -5.34 C 14.94 -5.32 C 13.74 -15.83 C 20.99 -14.42 C 10.08 -10.92 C 11.29 -8.82 O 12.52 -13.74 O 18.57 -14.42 O 17.36 -13.72 C 12.52 -12.32 C 11.29 -11.62 C 16.15 -7.43 C 22.21 -8.12 C 22.21 -9.52 C 21.00 -7.42 C 20.99 -10.22 C 19.78 -8.12 C 14.94 -8.12 O 14.95 -13.72 O 19.78 -12.32 O 17.36 -9.52 O 12.52 -9.52 C 16.15 -6.03 C 13.74 -14.43 C 19.78 -13.72 C 17.36 -12.32 C 19.78 -9.52 C 13.74 -11.62 C 14.94 -9.52 C 14.94 -12.32 C 13.74 -10.22 C 16.15 -10.22 C 16.15 -11.62 C 18.57 -11.62 C 18.57 -10.22 C 11.29 -10.22 1 23 1 2 23 1 3 24 1 4 25 1 5 36 1 6 36 1 7 24 2 8 25 2 9 26 2 10 11 2 10 28 1 11 36 1 12 18 1 12 23 2 13 14 2 13 15 1 14 16 1 15 17 2 16 27 2 17 27 1 18 29 1 19 24 1 19 30 1 20 25 1 34 20 -1 21 32 1 21 35 1 22 31 1 22 36 1 26 33 1 26 34 1 35 27 -2 28 30 2 28 31 1 29 31 2 29 32 1 30 33 1 32 33 2 34 35 1', '36 39 C 17.36 -5.34 C 14.94 -5.32 C 13.74 -15.83 C 20.99 -14.42 C 10.08 -10.92 C 11.29 -8.82 O 12.52 -13.74 O 18.57 -14.42 O 17.36 -13.72 C 12.52 -12.32 C 11.29 -11.62 C 16.15 -7.43 C:130 22.21 -8.12 C:128 22.21 -9.52 C:128 21.00 -7.42 C:127 20.99 -10.22 C:127 19.78 -8.12 C 14.94 -8.12 O 14.95 -13.72 O 19.78 -12.32 O 17.36 -9.52 O 12.52 -9.52 C 16.15 -6.03 C 13.74 -14.43 C 19.78 -13.72 C:185 17.36 -12.32 C:135 19.78 -9.52 C:116 13.74 -11.62 C:110 14.94 -9.52 C:144 14.94 -12.32 C:157 13.74 -10.22 C:160 16.15 -10.22 C:106 16.15 -11.62 C:73 18.57 -11.62 C:81 18.57 -10.22 C 11.29 -10.22 1 23 1 2 23 1 3 24 1 4 25 1 5 36 1 6 36 1 7 24 2 8 25 2 9 26 2 10 11 2 10 28 1 11 36 1 12 18 1 12 23 2 13 14 2 13 15 1 14 16 1 15 17 2 16 27 2 17 27 1 18 29 1 19 24 1 19 30 1 20 25 1 34 20 -1 21 32 1 21 35 1 22 31 1 22 36 1 26 33 1 26 34 1 35 27 -2 28 30 2 28 31 1 29 31 2 29 32 1 30 33 1 32 33 2 34 35 1', 'C29H30O7', 490.306, 'C', 'Fv-3.143', 989, '', '', '3', 1, NULL, NULL),
(9964, 'Naphthazarin', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', 'O=[c:4]1[cH:3][cH:2][c:1](=O)[c:9]2[c:8](O)[cH:7][cH:6][c:5](O)[c:10]12', 'O=c1ccc(=O)c2c(O)ccc(O)c12', 'O=[c:173]1[cH:135][cH:135][c:173](=O)[c:112]2[c:173](O)[cH:135][cH:135][c:173](O)[c:112]12', '14 15 O 17.37 -13.39 O 17.37 -7.78 O 14.95 -13.39 O 14.95 -7.78 C:6 13.73 -11.30 C:7 13.73 -9.89 C:3 18.58 -11.30 C:2 18.58 -9.89 C:5 14.95 -11.99 C:8 14.95 -9.18 C:4 17.37 -11.99 C:1 17.37 -9.18 C:10 16.16 -11.30 C:9 16.16 -9.89 1 11 2 2 12 2 3 9 1 4 10 1 5 6 1 5 9 2 6 10 2 7 8 2 7 11 1 8 12 1 9 13 1 10 14 1 11 13 1 12 14 1 13 14 2', '14 15 O 17.37 -13.39 O 17.37 -7.78 O 14.95 -13.39 O 14.95 -7.78 C 13.73 -11.30 C 13.73 -9.89 C 18.58 -11.30 C 18.58 -9.89 C 14.95 -11.99 C 14.95 -9.18 C 17.37 -11.99 C 17.37 -9.18 C 16.16 -11.30 C 16.16 -9.89 1 11 2 2 12 2 3 9 1 4 10 1 5 6 1 5 9 2 6 10 2 7 8 2 7 11 1 8 12 1 9 13 1 10 14 1 11 13 1 12 14 1 13 14 2', '14 15 O 17.37 -13.39 O 17.37 -7.78 O 14.95 -13.39 O 14.95 -7.78 C:135 13.73 -11.30 C:135 13.73 -9.89 C:135 18.58 -11.30 C:135 18.58 -9.89 C:173 14.95 -11.99 C:173 14.95 -9.18 C:173 17.37 -11.99 C:173 17.37 -9.18 C:112 16.16 -11.30 C:112 16.16 -9.89 1 11 2 2 12 2 3 9 1 4 10 1 5 6 1 5 9 2 6 10 2 7 8 2 7 11 1 8 12 1 9 13 1 10 14 1 11 13 1 12 14 1 13 14 2', 'C10H6O4', 190.105, 'C', 'pm40_304_XI', 1755, '', '', '1', 1, NULL, NULL),
(9965, 'Desoxyalkannin, Deoxyshikonin', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:105][C:104]([CH3:106])=[CH:103][CH2:102][CH2:101][c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O', 'CC(C)=CCCc2cc(=O)c1c(O)ccc(O)c1c2=O', '[CH3:26][C:134]([CH3:18])=[CH:123][CH2:30][CH2:27][c:152]2[cH:134][c:183](=O)[c:112]1[c:163](O)[cH:131][cH:131][c:163](O)[c:112]1[c:183]2=O', '20 21 C:105 21.59 -9.17 C:106 20.38 -11.28 O 14.33 -13.37 O 14.33 -7.77 O 11.92 -13.37 O 11.92 -7.77 C:103 19.17 -9.17 C:6 10.70 -11.28 C:7 10.70 -9.88 C:3 15.54 -11.28 C:102 17.96 -9.88 C:101 16.74 -9.17 C:104 20.38 -9.88 C:5 11.92 -11.97 C:8 11.92 -9.17 C:2 15.54 -9.88 C:4 14.33 -11.97 C:1 14.33 -9.17 C:10 13.13 -11.28 C:9 13.13 -9.88 1 13 1 2 13 1 3 17 2 4 18 2 5 14 1 6 15 1 7 11 1 7 13 2 8 9 1 8 14 2 9 15 2 10 16 2 10 17 1 11 12 1 12 16 1 14 19 1 15 20 1 16 18 1 17 19 1 18 20 1 19 20 2', '20 21 C 21.59 -9.17 C 20.38 -11.28 O 14.33 -13.37 O 14.33 -7.77 O 11.92 -13.37 O 11.92 -7.77 C 19.17 -9.17 C 10.70 -11.28 C 10.70 -9.88 C 15.54 -11.28 C 17.96 -9.88 C 16.74 -9.17 C 20.38 -9.88 C 11.92 -11.97 C 11.92 -9.17 C 15.54 -9.88 C 14.33 -11.97 C 14.33 -9.17 C 13.13 -11.28 C 13.13 -9.88 1 13 1 2 13 1 3 17 2 4 18 2 5 14 1 6 15 1 7 11 1 7 13 2 8 9 1 8 14 2 9 15 2 10 16 2 10 17 1 11 12 1 12 16 1 14 19 1 15 20 1 16 18 1 17 19 1 18 20 1 19 20 2', '20 21 C:26 21.59 -9.17 C:18 20.38 -11.28 O 14.33 -13.37 O 14.33 -7.77 O 11.92 -13.37 O 11.92 -7.77 C:123 19.17 -9.17 C:131 10.70 -11.28 C:131 10.70 -9.88 C:134 15.54 -11.28 C:30 17.96 -9.88 C:27 16.74 -9.17 C:134 20.38 -9.88 C:163 11.92 -11.97 C:163 11.92 -9.17 C:152 15.54 -9.88 C:183 14.33 -11.97 C:183 14.33 -9.17 C:112 13.13 -11.28 C:112 13.13 -9.88 1 13 1 2 13 1 3 17 2 4 18 2 5 14 1 6 15 1 7 11 1 7 13 2 8 9 1 8 14 2 9 15 2 10 16 2 10 17 1 11 12 1 12 16 1 14 19 1 15 20 1 16 18 1 17 19 1 18 20 1 19 20 2', 'C16H16O4', 272.169, 'C', 'pm40_304_I', 1755, '', '', '1', 1, NULL, NULL),
(9966, 'Alkannin', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:106][C:104]([CH3:105])=[CH:103][CH2:102][C@H:101](O)[c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O', 'CC(C)=CC[C@H](O)c2cc(=O)c1c(O)ccc(O)c1c2=O', '[CH3:16][C:135]([CH3:24])=[CH:117][CH2:34][C@H:67](O)[c:150]2[cH:130][c:178](=O)[c:110]1[c:164](O)[cH:131][cH:130][c:163](O)[c:110]1[c:179]2=O', '21 22 C:106 20.38 -11.28 C:105 21.59 -9.17 O 14.33 -13.37 O 14.33 -7.77 O 11.92 -13.37 O 11.92 -7.77 O 16.74 -7.77 C:103 19.17 -9.17 C:6 10.70 -11.28 C:7 10.70 -9.88 C:3 15.54 -11.28 C:102 17.96 -9.88 C:104 20.38 -9.88 C:5 11.92 -11.97 C:8 11.92 -9.17 C:2 15.54 -9.88 C:4 14.33 -11.97 C:1 14.33 -9.17 C:10 13.13 -11.28 C:9 13.13 -9.88 C:101 16.74 -9.17 1 13 1 2 13 1 3 17 2 4 18 2 5 14 1 6 15 1 21 7 -1 8 12 1 8 13 2 9 10 1 9 14 2 10 15 2 11 16 2 11 17 1 12 21 1 14 19 1 15 20 1 16 18 1 16 21 1 17 19 1 18 20 1 19 20 2', '21 22 C 20.38 -11.28 C 21.59 -9.17 O 14.33 -13.37 O 14.33 -7.77 O 11.92 -13.37 O 11.92 -7.77 O 16.74 -7.77 C 19.17 -9.17 C 10.70 -11.28 C 10.70 -9.88 C 15.54 -11.28 C 17.96 -9.88 C 20.38 -9.88 C 11.92 -11.97 C 11.92 -9.17 C 15.54 -9.88 C 14.33 -11.97 C 14.33 -9.17 C 13.13 -11.28 C 13.13 -9.88 C 16.74 -9.17 1 13 1 2 13 1 3 17 2 4 18 2 5 14 1 6 15 1 21 7 -1 8 12 1 8 13 2 9 10 1 9 14 2 10 15 2 11 16 2 11 17 1 12 21 1 14 19 1 15 20 1 16 18 1 16 21 1 17 19 1 18 20 1 19 20 2', '21 22 C:16 20.38 -11.28 C:24 21.59 -9.17 O 14.33 -13.37 O 14.33 -7.77 O 11.92 -13.37 O 11.92 -7.77 O 16.74 -7.77 C:117 19.17 -9.17 C:131 10.70 -11.28 C:130 10.70 -9.88 C:130 15.54 -11.28 C:34 17.96 -9.88 C:135 20.38 -9.88 C:164 11.92 -11.97 C:163 11.92 -9.17 C:150 15.54 -9.88 C:178 14.33 -11.97 C:179 14.33 -9.17 C:110 13.13 -11.28 C:110 13.13 -9.88 C:67 16.74 -9.17 1 13 1 2 13 1 3 17 2 4 18 2 5 14 1 6 15 1 21 7 -1 8 12 1 8 13 2 9 10 1 9 14 2 10 15 2 11 16 2 11 17 1 12 21 1 14 19 1 15 20 1 16 18 1 16 21 1 17 19 1 18 20 1 19 20 2', 'C16H16O5', 288.168, 'C', 'pm40_304_II', 1755, '', '', '1', 1, NULL, NULL),
(9967, 'Shikonin', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:106][C:104]([CH3:105])=[CH:103][CH2:102][C@@H:101](O)[c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O', 'CC(C)=CC[C@@H](O)c2cc(=O)c1c(O)ccc(O)c1c2=O', '[CH3:18][C:137]([CH3:26])=[CH:119][CH2:36][C@@H:68](O)[c:151]2[cH:132][c:181](=O)[c:112]1[c:165](O)[cH:132][cH:132][c:166](O)[c:112]1[c:180]2=O', '21 22 C:106 20.38 -11.28 C:105 21.59 -9.17 O 14.33 -13.37 O 14.33 -7.77 O 11.92 -13.37 O 11.92 -7.77 O 16.74 -7.77 C:103 19.17 -9.17 C:6 10.70 -11.28 C:7 10.70 -9.88 C:3 15.54 -11.28 C:102 17.96 -9.88 C:104 20.38 -9.88 C:5 11.92 -11.97 C:8 11.92 -9.17 C:2 15.54 -9.88 C:4 14.33 -11.97 C:1 14.33 -9.17 C:10 13.13 -11.28 C:9 13.13 -9.88 C:101 16.74 -9.17 1 13 1 2 13 1 3 17 2 4 18 2 5 14 1 6 15 1 21 7 -2 8 12 1 8 13 2 9 10 1 9 14 2 10 15 2 11 16 2 11 17 1 12 21 1 14 19 1 15 20 1 16 18 1 16 21 1 17 19 1 18 20 1 19 20 2', '21 22 C 20.38 -11.28 C 21.59 -9.17 O 14.33 -13.37 O 14.33 -7.77 O 11.92 -13.37 O 11.92 -7.77 O 16.74 -7.77 C 19.17 -9.17 C 10.70 -11.28 C 10.70 -9.88 C 15.54 -11.28 C 17.96 -9.88 C 20.38 -9.88 C 11.92 -11.97 C 11.92 -9.17 C 15.54 -9.88 C 14.33 -11.97 C 14.33 -9.17 C 13.13 -11.28 C 13.13 -9.88 C 16.74 -9.17 1 13 1 2 13 1 3 17 2 4 18 2 5 14 1 6 15 1 21 7 -2 8 12 1 8 13 2 9 10 1 9 14 2 10 15 2 11 16 2 11 17 1 12 21 1 14 19 1 15 20 1 16 18 1 16 21 1 17 19 1 18 20 1 19 20 2', '21 22 C:18 20.38 -11.28 C:26 21.59 -9.17 O 14.33 -13.37 O 14.33 -7.77 O 11.92 -13.37 O 11.92 -7.77 O 16.74 -7.77 C:119 19.17 -9.17 C:132 10.70 -11.28 C:132 10.70 -9.88 C:132 15.54 -11.28 C:36 17.96 -9.88 C:137 20.38 -9.88 C:165 11.92 -11.97 C:166 11.92 -9.17 C:151 15.54 -9.88 C:181 14.33 -11.97 C:180 14.33 -9.17 C:112 13.13 -11.28 C:112 13.13 -9.88 C:68 16.74 -9.17 1 13 1 2 13 1 3 17 2 4 18 2 5 14 1 6 15 1 21 7 -2 8 12 1 8 13 2 9 10 1 9 14 2 10 15 2 11 16 2 11 17 1 12 21 1 14 19 1 15 20 1 16 18 1 16 21 1 17 19 1 18 20 1 19 20 2', 'C16H16O5', 288.168, 'C', 'jafc99_4117_2', 400, '', '', '1', 1, NULL, NULL),
(9968, 'Shikonin acetate', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:106][C:104]([CH3:105])=[CH:103][CH2:102][C@@H:101](O[C:201]([CH3:202])=O)[c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O', 'CC(C)=CC[C@@H](OC(C)=O)c2cc(=O)c1c(O)ccc(O)c1c2=O', '[CH3:18][C:136]([CH3:26])=[CH:118][CH2:33][C@@H:70](O[C:170]([CH3:21])=O)[c:148]2[cH:131][c:178](=O)[c:112]1[c:167](O)[cH:133][cH:133][c:168](O)[c:112]1[c:177]2=O', '24 25 C:106 20.38 -12.35 C:105 21.59 -10.24 C:202 17.96 -6.74 O 19.17 -8.84 O 14.33 -14.44 O 14.33 -8.84 O 11.92 -14.44 O 11.92 -8.84 C:103 19.17 -10.24 C:6 10.70 -12.35 C:7 10.70 -10.95 C:3 15.54 -12.35 C:102 17.96 -10.95 O 16.74 -8.84 C:104 20.38 -10.95 C:201 17.96 -8.14 C:5 11.92 -13.04 C:8 11.92 -10.24 C:2 15.54 -10.95 C:4 14.33 -13.04 C:1 14.33 -10.24 C:10 13.13 -12.35 C:9 13.13 -10.95 C:101 16.74 -10.24 1 15 1 2 15 1 3 16 1 4 16 2 5 20 2 6 21 2 7 17 1 8 18 1 9 13 1 9 15 2 10 11 1 10 17 2 11 18 2 12 19 2 12 20 1 13 24 1 14 16 1 24 14 -2 17 22 1 18 23 1 19 21 1 19 24 1 20 22 1 21 23 1 22 23 2', '24 25 C 20.38 -12.35 C 21.59 -10.24 C 17.96 -6.74 O 19.17 -8.84 O 14.33 -14.44 O 14.33 -8.84 O 11.92 -14.44 O 11.92 -8.84 C 19.17 -10.24 C 10.70 -12.35 C 10.70 -10.95 C 15.54 -12.35 C 17.96 -10.95 O 16.74 -8.84 C 20.38 -10.95 C 17.96 -8.14 C 11.92 -13.04 C 11.92 -10.24 C 15.54 -10.95 C 14.33 -13.04 C 14.33 -10.24 C 13.13 -12.35 C 13.13 -10.95 C 16.74 -10.24 1 15 1 2 15 1 3 16 1 4 16 2 5 20 2 6 21 2 7 17 1 8 18 1 9 13 1 9 15 2 10 11 1 10 17 2 11 18 2 12 19 2 12 20 1 13 24 1 14 16 1 24 14 -2 17 22 1 18 23 1 19 21 1 19 24 1 20 22 1 21 23 1 22 23 2', '24 25 C:18 20.38 -12.35 C:26 21.59 -10.24 C:21 17.96 -6.74 O 19.17 -8.84 O 14.33 -14.44 O 14.33 -8.84 O 11.92 -14.44 O 11.92 -8.84 C:118 19.17 -10.24 C:133 10.70 -12.35 C:133 10.70 -10.95 C:131 15.54 -12.35 C:33 17.96 -10.95 O 16.74 -8.84 C:136 20.38 -10.95 C:170 17.96 -8.14 C:167 11.92 -13.04 C:168 11.92 -10.24 C:148 15.54 -10.95 C:178 14.33 -13.04 C:177 14.33 -10.24 C:112 13.13 -12.35 C:112 13.13 -10.95 C:70 16.74 -10.24 1 15 1 2 15 1 3 16 1 4 16 2 5 20 2 6 21 2 7 17 1 8 18 1 9 13 1 9 15 2 10 11 1 10 17 2 11 18 2 12 19 2 12 20 1 13 24 1 14 16 1 24 14 -2 17 22 1 18 23 1 19 21 1 19 24 1 20 22 1 21 23 1 22 23 2', 'C18H18O6', 330.189, 'C', 'jafc99_4117_3', 400, '', '', '1', 1, NULL, NULL),
(9969, 'Alkannin acetate', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:106][C:104]([CH3:105])=[CH:103][CH2:102][C@H:101](O[C:201]([CH3:202])=O)[c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O', 'CC(C)=CC[C@H](OC(C)=O)c2cc(=O)c1c(O)ccc(O)c1c2=O', '[CH3:18][C:136]([CH3:26])=[CH:118][CH2:33][C@H:70](O[C:170]([CH3:21])=O)[c:148]2[cH:131][c:178](=O)[c:112]1[c:167](O)[cH:133][cH:133][c:168](O)[c:112]1[c:177]2=O', '24 25 C:106 20.38 -12.35 C:105 21.59 -10.24 C:202 17.96 -6.74 O 19.17 -8.84 O 14.33 -14.44 O 14.33 -8.84 O 11.92 -14.44 O 11.92 -8.84 C:103 19.17 -10.24 C:6 10.70 -12.35 C:7 10.70 -10.95 C:3 15.54 -12.35 C:102 17.96 -10.95 O 16.74 -8.84 C:104 20.38 -10.95 C:201 17.96 -8.14 C:5 11.92 -13.04 C:8 11.92 -10.24 C:2 15.54 -10.95 C:4 14.33 -13.04 C:1 14.33 -10.24 C:10 13.13 -12.35 C:9 13.13 -10.95 C:101 16.74 -10.24 1 15 1 2 15 1 3 16 1 4 16 2 5 20 2 6 21 2 7 17 1 8 18 1 9 13 1 9 15 2 10 11 1 10 17 2 11 18 2 12 19 2 12 20 1 13 24 1 14 16 1 24 14 -1 17 22 1 18 23 1 19 21 1 19 24 1 20 22 1 21 23 1 22 23 2', '24 25 C 20.38 -12.35 C 21.59 -10.24 C 17.96 -6.74 O 19.17 -8.84 O 14.33 -14.44 O 14.33 -8.84 O 11.92 -14.44 O 11.92 -8.84 C 19.17 -10.24 C 10.70 -12.35 C 10.70 -10.95 C 15.54 -12.35 C 17.96 -10.95 O 16.74 -8.84 C 20.38 -10.95 C 17.96 -8.14 C 11.92 -13.04 C 11.92 -10.24 C 15.54 -10.95 C 14.33 -13.04 C 14.33 -10.24 C 13.13 -12.35 C 13.13 -10.95 C 16.74 -10.24 1 15 1 2 15 1 3 16 1 4 16 2 5 20 2 6 21 2 7 17 1 8 18 1 9 13 1 9 15 2 10 11 1 10 17 2 11 18 2 12 19 2 12 20 1 13 24 1 14 16 1 24 14 -1 17 22 1 18 23 1 19 21 1 19 24 1 20 22 1 21 23 1 22 23 2', '24 25 C:18 20.38 -12.35 C:26 21.59 -10.24 C:21 17.96 -6.74 O 19.17 -8.84 O 14.33 -14.44 O 14.33 -8.84 O 11.92 -14.44 O 11.92 -8.84 C:118 19.17 -10.24 C:133 10.70 -12.35 C:133 10.70 -10.95 C:131 15.54 -12.35 C:33 17.96 -10.95 O 16.74 -8.84 C:136 20.38 -10.95 C:170 17.96 -8.14 C:167 11.92 -13.04 C:168 11.92 -10.24 C:148 15.54 -10.95 C:178 14.33 -13.04 C:177 14.33 -10.24 C:112 13.13 -12.35 C:112 13.13 -10.95 C:70 16.74 -10.24 1 15 1 2 15 1 3 16 1 4 16 2 5 20 2 6 21 2 7 17 1 8 18 1 9 13 1 9 15 2 10 11 1 10 17 2 11 18 2 12 19 2 12 20 1 13 24 1 14 16 1 24 14 -1 17 22 1 18 23 1 19 21 1 19 24 1 20 22 1 21 23 1 22 23 2', 'C18H18O6', 330.189, 'C', 'np02_1857_3', 2024, '', '', '1', 1, NULL, NULL),
(9970, 'Shikonin isobutyrate', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:105][C:104]([CH3:106])=[CH:103][CH2:102][C@@H:101](O[C:201](=O)[CH:202]([CH3:203])[CH3:204])[c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O', 'CC(C)=CC[C@@H](OC(=O)C(C)C)c2cc(=O)c1c(O)ccc(O)c1c2=O', '[CH3:26][C:136]([CH3:18])=[CH:118][CH2:33][C@@H:69](O[C:176](=O)[CH:34]([CH3:19])[CH3:19])[c:149]2[cH:131][c:178](=O)[c:112]1[c:167](O)[cH:133][cH:133][c:167](O)[c:112]1[c:177]2=O', '26 27 C:105 21.58 -10.58 C:106 20.37 -12.69 C:203 19.16 -6.37 C:204 16.73 -6.37 O 19.16 -9.18 O 14.33 -14.78 O 14.33 -9.18 O 11.92 -14.78 O 11.92 -9.18 C:103 19.16 -10.58 C:6 10.70 -12.69 C:7 10.70 -11.29 C:3 15.54 -12.69 C:102 17.95 -11.29 O 16.73 -9.18 C:104 20.37 -11.29 C:201 17.95 -8.48 C:5 11.92 -13.38 C:8 11.92 -10.58 C:2 15.54 -11.29 C:4 14.33 -13.38 C:1 14.33 -10.58 C:10 13.13 -12.69 C:9 13.13 -11.29 C:202 17.95 -7.08 C:101 16.73 -10.58 1 16 1 2 16 1 3 25 1 4 25 1 5 17 2 6 21 2 7 22 2 8 18 1 9 19 1 10 14 1 10 16 2 11 12 1 11 18 2 12 19 2 13 20 2 13 21 1 14 26 1 15 17 1 26 15 -2 17 25 1 18 23 1 19 24 1 20 22 1 20 26 1 21 23 1 22 24 1 23 24 2', '26 27 C 21.58 -10.58 C 20.37 -12.69 C 19.16 -6.37 C 16.73 -6.37 O 19.16 -9.18 O 14.33 -14.78 O 14.33 -9.18 O 11.92 -14.78 O 11.92 -9.18 C 19.16 -10.58 C 10.70 -12.69 C 10.70 -11.29 C 15.54 -12.69 C 17.95 -11.29 O 16.73 -9.18 C 20.37 -11.29 C 17.95 -8.48 C 11.92 -13.38 C 11.92 -10.58 C 15.54 -11.29 C 14.33 -13.38 C 14.33 -10.58 C 13.13 -12.69 C 13.13 -11.29 C 17.95 -7.08 C 16.73 -10.58 1 16 1 2 16 1 3 25 1 4 25 1 5 17 2 6 21 2 7 22 2 8 18 1 9 19 1 10 14 1 10 16 2 11 12 1 11 18 2 12 19 2 13 20 2 13 21 1 14 26 1 15 17 1 26 15 -2 17 25 1 18 23 1 19 24 1 20 22 1 20 26 1 21 23 1 22 24 1 23 24 2', '26 27 C:26 21.58 -10.58 C:18 20.37 -12.69 C:19 19.16 -6.37 C:19 16.73 -6.37 O 19.16 -9.18 O 14.33 -14.78 O 14.33 -9.18 O 11.92 -14.78 O 11.92 -9.18 C:118 19.16 -10.58 C:133 10.70 -12.69 C:133 10.70 -11.29 C:131 15.54 -12.69 C:33 17.95 -11.29 O 16.73 -9.18 C:136 20.37 -11.29 C:176 17.95 -8.48 C:167 11.92 -13.38 C:167 11.92 -10.58 C:149 15.54 -11.29 C:178 14.33 -13.38 C:177 14.33 -10.58 C:112 13.13 -12.69 C:112 13.13 -11.29 C:34 17.95 -7.08 C:69 16.73 -10.58 1 16 1 2 16 1 3 25 1 4 25 1 5 17 2 6 21 2 7 22 2 8 18 1 9 19 1 10 14 1 10 16 2 11 12 1 11 18 2 12 19 2 13 20 2 13 21 1 14 26 1 15 17 1 26 15 -2 17 25 1 18 23 1 19 24 1 20 22 1 20 26 1 21 23 1 22 24 1 23 24 2', 'C20H22O6', 358.21, 'C', 'jafc99_4117_4', 400, '', '', '1', 1, NULL, NULL),
(9971, 'Alkannin isobutyrate', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:105][C:104]([CH3:106])=[CH:103][CH2:102][C@H:101](O[C:201](=O)[CH:202]([CH3:203])[CH3:204])[c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O', 'CC(C)=CC[C@H](OC(=O)C(C)C)c2cc(=O)c1c(O)ccc(O)c1c2=O', '[CH3:26][C:136]([CH3:18])=[CH:118][CH2:33][C@H:69](O[C:176](=O)[CH:34]([CH3:19])[CH3:19])[c:148]2[cH:131][c:178](=O)[c:112]1[c:167](O)[cH:133][cH:133][c:167](O)[c:112]1[c:177]2=O', '26 27 C:105 21.58 -10.58 C:106 20.37 -12.69 C:203 19.16 -6.37 C:204 16.73 -6.37 O 19.16 -9.18 O 14.33 -14.78 O 14.33 -9.18 O 11.92 -14.78 O 11.92 -9.18 C:103 19.16 -10.58 C:6 10.70 -12.69 C:7 10.70 -11.29 C:3 15.54 -12.69 C:102 17.95 -11.29 O 16.73 -9.18 C:104 20.37 -11.29 C:201 17.95 -8.48 C:5 11.92 -13.38 C:8 11.92 -10.58 C:2 15.54 -11.29 C:4 14.33 -13.38 C:1 14.33 -10.58 C:10 13.13 -12.69 C:9 13.13 -11.29 C:202 17.95 -7.08 C:101 16.73 -10.58 1 16 1 2 16 1 3 25 1 4 25 1 5 17 2 6 21 2 7 22 2 8 18 1 9 19 1 10 14 1 10 16 2 11 12 1 11 18 2 12 19 2 13 20 2 13 21 1 14 26 1 15 17 1 26 15 -1 17 25 1 18 23 1 19 24 1 20 22 1 20 26 1 21 23 1 22 24 1 23 24 2', '26 27 C 21.58 -10.58 C 20.37 -12.69 C 19.16 -6.37 C 16.73 -6.37 O 19.16 -9.18 O 14.33 -14.78 O 14.33 -9.18 O 11.92 -14.78 O 11.92 -9.18 C 19.16 -10.58 C 10.70 -12.69 C 10.70 -11.29 C 15.54 -12.69 C 17.95 -11.29 O 16.73 -9.18 C 20.37 -11.29 C 17.95 -8.48 C 11.92 -13.38 C 11.92 -10.58 C 15.54 -11.29 C 14.33 -13.38 C 14.33 -10.58 C 13.13 -12.69 C 13.13 -11.29 C 17.95 -7.08 C 16.73 -10.58 1 16 1 2 16 1 3 25 1 4 25 1 5 17 2 6 21 2 7 22 2 8 18 1 9 19 1 10 14 1 10 16 2 11 12 1 11 18 2 12 19 2 13 20 2 13 21 1 14 26 1 15 17 1 26 15 -1 17 25 1 18 23 1 19 24 1 20 22 1 20 26 1 21 23 1 22 24 1 23 24 2', '26 27 C:26 21.58 -10.58 C:18 20.37 -12.69 C:19 19.16 -6.37 C:19 16.73 -6.37 O 19.16 -9.18 O 14.33 -14.78 O 14.33 -9.18 O 11.92 -14.78 O 11.92 -9.18 C:118 19.16 -10.58 C:133 10.70 -12.69 C:133 10.70 -11.29 C:131 15.54 -12.69 C:33 17.95 -11.29 O 16.73 -9.18 C:136 20.37 -11.29 C:176 17.95 -8.48 C:167 11.92 -13.38 C:167 11.92 -10.58 C:148 15.54 -11.29 C:178 14.33 -13.38 C:177 14.33 -10.58 C:112 13.13 -12.69 C:112 13.13 -11.29 C:34 17.95 -7.08 C:69 16.73 -10.58 1 16 1 2 16 1 3 25 1 4 25 1 5 17 2 6 21 2 7 22 2 8 18 1 9 19 1 10 14 1 10 16 2 11 12 1 11 18 2 12 19 2 13 20 2 13 21 1 14 26 1 15 17 1 26 15 -1 17 25 1 18 23 1 19 24 1 20 22 1 20 26 1 21 23 1 22 24 1 23 24 2', 'C20H22O6', 358.21, 'C', 'np02_1857_5', 2024, '', '', '1', 1, NULL, NULL),
(9972, 'Alkannin bb-Dimetylacrylate', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:105][C:104]([CH3:106])=[CH:103][CH2:102][C@H:101](O[C:201](=O)[CH:202]=[C:203]([CH3:205])[CH3:204])[c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O', 'CC(C)=CC[C@H](OC(=O)C=C(C)C)c2cc(=O)c1c(O)ccc(O)c1c2=O', '[CH3:26][C:136]([CH3:18])=[CH:118][CH2:33][C@H:69](O[C:165](=O)[CH:115]=[C:159]([CH3:20])[CH3:28])[c:149]2[cH:132][c:179](=O)[c:112]1[c:166](O)[cH:133][cH:132][c:167](O)[c:112]1[c:178]2=O', '27 28 C:105 21.55 -11.31 C:106 20.34 -13.41 C:205 20.34 -7.81 C:204 19.12 -5.71 O 19.12 -9.91 O 14.28 -15.51 O 14.28 -9.91 O 11.88 -15.51 O 11.88 -9.91 C:103 19.12 -11.31 C:202 17.90 -7.81 C:6 10.66 -13.41 C:7 10.66 -12.02 C:3 15.49 -13.41 C:102 17.90 -12.02 O 16.68 -9.91 C:104 20.34 -12.02 C:203 19.12 -7.10 C:201 17.90 -9.21 C:5 11.88 -14.10 C:8 11.88 -11.31 C:2 15.49 -12.02 C:4 14.28 -14.10 C:1 14.28 -11.31 C:10 13.08 -13.41 C:9 13.08 -12.02 C:101 16.68 -11.31 1 17 1 2 17 1 3 18 1 4 18 1 5 19 2 6 23 2 7 24 2 8 20 1 9 21 1 10 15 1 10 17 2 11 18 2 11 19 1 12 13 1 12 20 2 13 21 2 14 22 2 14 23 1 15 27 1 16 19 1 27 16 -1 20 25 1 21 26 1 22 24 1 22 27 1 23 25 1 24 26 1 25 26 2', '27 28 C 21.55 -11.31 C 20.34 -13.41 C 20.34 -7.81 C 19.12 -5.71 O 19.12 -9.91 O 14.28 -15.51 O 14.28 -9.91 O 11.88 -15.51 O 11.88 -9.91 C 19.12 -11.31 C 17.90 -7.81 C 10.66 -13.41 C 10.66 -12.02 C 15.49 -13.41 C 17.90 -12.02 O 16.68 -9.91 C 20.34 -12.02 C 19.12 -7.10 C 17.90 -9.21 C 11.88 -14.10 C 11.88 -11.31 C 15.49 -12.02 C 14.28 -14.10 C 14.28 -11.31 C 13.08 -13.41 C 13.08 -12.02 C 16.68 -11.31 1 17 1 2 17 1 3 18 1 4 18 1 5 19 2 6 23 2 7 24 2 8 20 1 9 21 1 10 15 1 10 17 2 11 18 2 11 19 1 12 13 1 12 20 2 13 21 2 14 22 2 14 23 1 15 27 1 16 19 1 27 16 -1 20 25 1 21 26 1 22 24 1 22 27 1 23 25 1 24 26 1 25 26 2', '27 28 C:26 21.55 -11.31 C:18 20.34 -13.41 C:20 20.34 -7.81 C:28 19.12 -5.71 O 19.12 -9.91 O 14.28 -15.51 O 14.28 -9.91 O 11.88 -15.51 O 11.88 -9.91 C:118 19.12 -11.31 C:115 17.90 -7.81 C:133 10.66 -13.41 C:132 10.66 -12.02 C:132 15.49 -13.41 C:33 17.90 -12.02 O 16.68 -9.91 C:136 20.34 -12.02 C:159 19.12 -7.10 C:165 17.90 -9.21 C:166 11.88 -14.10 C:167 11.88 -11.31 C:149 15.49 -12.02 C:179 14.28 -14.10 C:178 14.28 -11.31 C:112 13.08 -13.41 C:112 13.08 -12.02 C:69 16.68 -11.31 1 17 1 2 17 1 3 18 1 4 18 1 5 19 2 6 23 2 7 24 2 8 20 1 9 21 1 10 15 1 10 17 2 11 18 2 11 19 1 12 13 1 12 20 2 13 21 2 14 22 2 14 23 1 15 27 1 16 19 1 27 16 -1 20 25 1 21 26 1 22 24 1 22 27 1 23 25 1 24 26 1 25 26 2', 'C21H22O6', 370.221, 'C', 'np02_1857_6', 2024, '', '', '1', 1, NULL, NULL),
(9973, 'Alkannin isovalerate', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:106][C:104]([CH3:105])=[CH:103][CH2:102][C@H:101](O[C:201](=O)[CH2:202][CH:203]([CH3:204])[CH3:205])[c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O', 'CC(C)=CC[C@H](OC(=O)CC(C)C)c2cc(=O)c1c(O)ccc(O)c1c2=O', '[CH3:18][C:136]([CH3:26])=[CH:118][CH2:33][C@H:69](O[C:172](=O)[CH2:43][CH:26]([CH3:22])[CH3:22])[c:149]2[cH:132][c:178](=O)[c:112]1[c:167](O)[cH:133][cH:133][c:168](O)[c:112]1[c:177]2=O', '27 28 C:106 20.34 -13.41 C:105 21.55 -11.31 C:204 19.12 -5.71 C:205 20.34 -7.81 O 19.12 -9.91 O 14.28 -15.51 O 14.28 -9.91 O 11.88 -15.51 O 11.88 -9.91 C:103 19.12 -11.31 C:6 10.66 -13.41 C:7 10.66 -12.02 C:3 15.49 -13.41 C:102 17.90 -12.02 C:202 17.90 -7.81 O 16.68 -9.91 C:104 20.34 -12.02 C:201 17.90 -9.21 C:5 11.88 -14.10 C:8 11.88 -11.31 C:2 15.49 -12.02 C:4 14.28 -14.10 C:1 14.28 -11.31 C:10 13.08 -13.41 C:9 13.08 -12.02 C:203 19.12 -7.10 C:101 16.68 -11.31 1 17 1 2 17 1 3 26 1 4 26 1 5 18 2 6 22 2 7 23 2 8 19 1 9 20 1 10 14 1 10 17 2 11 12 1 11 19 2 12 20 2 13 21 2 13 22 1 14 27 1 15 18 1 15 26 1 16 18 1 27 16 -1 19 24 1 20 25 1 21 23 1 21 27 1 22 24 1 23 25 1 24 25 2', '27 28 C 20.34 -13.41 C 21.55 -11.31 C 19.12 -5.71 C 20.34 -7.81 O 19.12 -9.91 O 14.28 -15.51 O 14.28 -9.91 O 11.88 -15.51 O 11.88 -9.91 C 19.12 -11.31 C 10.66 -13.41 C 10.66 -12.02 C 15.49 -13.41 C 17.90 -12.02 C 17.90 -7.81 O 16.68 -9.91 C 20.34 -12.02 C 17.90 -9.21 C 11.88 -14.10 C 11.88 -11.31 C 15.49 -12.02 C 14.28 -14.10 C 14.28 -11.31 C 13.08 -13.41 C 13.08 -12.02 C 19.12 -7.10 C 16.68 -11.31 1 17 1 2 17 1 3 26 1 4 26 1 5 18 2 6 22 2 7 23 2 8 19 1 9 20 1 10 14 1 10 17 2 11 12 1 11 19 2 12 20 2 13 21 2 13 22 1 14 27 1 15 18 1 15 26 1 16 18 1 27 16 -1 19 24 1 20 25 1 21 23 1 21 27 1 22 24 1 23 25 1 24 25 2', '27 28 C:18 20.34 -13.41 C:26 21.55 -11.31 C:22 19.12 -5.71 C:22 20.34 -7.81 O 19.12 -9.91 O 14.28 -15.51 O 14.28 -9.91 O 11.88 -15.51 O 11.88 -9.91 C:118 19.12 -11.31 C:133 10.66 -13.41 C:133 10.66 -12.02 C:132 15.49 -13.41 C:33 17.90 -12.02 C:43 17.90 -7.81 O 16.68 -9.91 C:136 20.34 -12.02 C:172 17.90 -9.21 C:167 11.88 -14.10 C:168 11.88 -11.31 C:149 15.49 -12.02 C:178 14.28 -14.10 C:177 14.28 -11.31 C:112 13.08 -13.41 C:112 13.08 -12.02 C:26 19.12 -7.10 C:69 16.68 -11.31 1 17 1 2 17 1 3 26 1 4 26 1 5 18 2 6 22 2 7 23 2 8 19 1 9 20 1 10 14 1 10 17 2 11 12 1 11 19 2 12 20 2 13 21 2 13 22 1 14 27 1 15 18 1 15 26 1 16 18 1 27 16 -1 19 24 1 20 25 1 21 23 1 21 27 1 22 24 1 23 25 1 24 25 2', 'C21H24O6', 372.221, 'C', 'np02_1857_7', 2024, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(9974, 'Alkannin b-hydroxyisovalerate', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:105][C:104]([CH3:106])=[CH:103][CH2:102][C@H:101](O[C:201](=O)[CH2:202][C:203]([CH3:205])([CH3:204])O)[c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O', 'CC(C)=CC[C@H](OC(=O)CC(C)(C)O)c2cc(=O)c1c(O)ccc(O)c1c2=O', '[CH3:26][C:136]([CH3:18])=[CH:118][CH2:33][C@H:70](O[C:172](=O)[CH2:47][C:69]([CH3:29])([CH3:29])O)[c:148]2[cH:132][c:176](=O)[c:112]1[c:168](O)[cH:133][cH:133][c:168](O)[c:112]1[c:177]2=O', '28 29 C:105 21.55 -11.31 C:106 20.34 -13.41 C:205 20.34 -7.81 C:204 19.12 -5.71 O 19.12 -9.91 O 14.28 -15.51 O 14.28 -9.91 O 11.88 -15.51 O 11.88 -9.91 O 20.34 -6.40 C:103 19.12 -11.31 C:6 10.66 -13.41 C:7 10.66 -12.02 C:3 15.49 -13.41 C:102 17.90 -12.02 C:202 17.90 -7.81 O 16.68 -9.91 C:104 20.34 -12.02 C:201 17.90 -9.21 C:5 11.88 -14.10 C:8 11.88 -11.31 C:2 15.49 -12.02 C:4 14.28 -14.10 C:1 14.28 -11.31 C:10 13.08 -13.41 C:9 13.08 -12.02 C:101 16.68 -11.31 C:203 19.12 -7.10 1 18 1 2 18 1 3 28 1 4 28 1 5 19 2 6 23 2 7 24 2 8 20 1 9 21 1 10 28 1 11 15 1 11 18 2 12 13 1 12 20 2 13 21 2 14 22 2 14 23 1 15 27 1 16 19 1 16 28 1 17 19 1 27 17 -1 20 25 1 21 26 1 22 24 1 22 27 1 23 25 1 24 26 1 25 26 2', '28 29 C 21.55 -11.31 C 20.34 -13.41 C 20.34 -7.81 C 19.12 -5.71 O 19.12 -9.91 O 14.28 -15.51 O 14.28 -9.91 O 11.88 -15.51 O 11.88 -9.91 O 20.34 -6.40 C 19.12 -11.31 C 10.66 -13.41 C 10.66 -12.02 C 15.49 -13.41 C 17.90 -12.02 C 17.90 -7.81 O 16.68 -9.91 C 20.34 -12.02 C 17.90 -9.21 C 11.88 -14.10 C 11.88 -11.31 C 15.49 -12.02 C 14.28 -14.10 C 14.28 -11.31 C 13.08 -13.41 C 13.08 -12.02 C 16.68 -11.31 C 19.12 -7.10 1 18 1 2 18 1 3 28 1 4 28 1 5 19 2 6 23 2 7 24 2 8 20 1 9 21 1 10 28 1 11 15 1 11 18 2 12 13 1 12 20 2 13 21 2 14 22 2 14 23 1 15 27 1 16 19 1 16 28 1 17 19 1 27 17 -1 20 25 1 21 26 1 22 24 1 22 27 1 23 25 1 24 26 1 25 26 2', '28 29 C:26 21.55 -11.31 C:18 20.34 -13.41 C:29 20.34 -7.81 C:29 19.12 -5.71 O 19.12 -9.91 O 14.28 -15.51 O 14.28 -9.91 O 11.88 -15.51 O 11.88 -9.91 O 20.34 -6.40 C:118 19.12 -11.31 C:133 10.66 -13.41 C:133 10.66 -12.02 C:132 15.49 -13.41 C:33 17.90 -12.02 C:47 17.90 -7.81 O 16.68 -9.91 C:136 20.34 -12.02 C:172 17.90 -9.21 C:168 11.88 -14.10 C:168 11.88 -11.31 C:148 15.49 -12.02 C:176 14.28 -14.10 C:177 14.28 -11.31 C:112 13.08 -13.41 C:112 13.08 -12.02 C:70 16.68 -11.31 C:69 19.12 -7.10 1 18 1 2 18 1 3 28 1 4 28 1 5 19 2 6 23 2 7 24 2 8 20 1 9 21 1 10 28 1 11 15 1 11 18 2 12 13 1 12 20 2 13 21 2 14 22 2 14 23 1 15 27 1 16 19 1 16 28 1 17 19 1 27 17 -1 20 25 1 21 26 1 22 24 1 22 27 1 23 25 1 24 26 1 25 26 2', 'C21H24O7', 388.22, 'C', 'pm40_304_VII', 1755, '', '', '1', 1, NULL, NULL),
(9975, 'Shikonin b-hydroxyisovalerate', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:105][C:104]([CH3:106])=[CH:103][CH2:102][C@@H:101](O[C:201](=O)[CH2:202][C:203]([CH3:205])([CH3:204])O)[c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O', 'CC(C)=CC[C@@H](OC(=O)CC(C)(C)O)c2cc(=O)c1c(O)ccc(O)c1c2=O', '[CH3:26][C:136]([CH3:18])=[CH:118][CH2:33][C@@H:70](O[C:172](=O)[CH2:47][C:69]([CH3:29])([CH3:29])O)[c:148]2[cH:131][c:177](=O)[c:112]1[c:168](O)[cH:133][cH:133][c:169](O)[c:112]1[c:175]2=O', '28 29 C:105 21.55 -11.31 C:106 20.34 -13.41 C:205 20.34 -7.81 C:204 19.12 -5.71 O 19.12 -9.91 O 14.28 -15.51 O 14.28 -9.91 O 11.88 -15.51 O 11.88 -9.91 O 20.34 -6.40 C:103 19.12 -11.31 C:6 10.66 -13.41 C:7 10.66 -12.02 C:3 15.49 -13.41 C:102 17.90 -12.02 C:202 17.90 -7.81 O 16.68 -9.91 C:104 20.34 -12.02 C:201 17.90 -9.21 C:5 11.88 -14.10 C:8 11.88 -11.31 C:2 15.49 -12.02 C:4 14.28 -14.10 C:1 14.28 -11.31 C:10 13.08 -13.41 C:9 13.08 -12.02 C:101 16.68 -11.31 C:203 19.12 -7.10 1 18 1 2 18 1 3 28 1 4 28 1 5 19 2 6 23 2 7 24 2 8 20 1 9 21 1 10 28 1 11 15 1 11 18 2 12 13 1 12 20 2 13 21 2 14 22 2 14 23 1 15 27 1 16 19 1 16 28 1 17 19 1 27 17 -2 20 25 1 21 26 1 22 24 1 22 27 1 23 25 1 24 26 1 25 26 2', '28 29 C 21.55 -11.31 C 20.34 -13.41 C 20.34 -7.81 C 19.12 -5.71 O 19.12 -9.91 O 14.28 -15.51 O 14.28 -9.91 O 11.88 -15.51 O 11.88 -9.91 O 20.34 -6.40 C 19.12 -11.31 C 10.66 -13.41 C 10.66 -12.02 C 15.49 -13.41 C 17.90 -12.02 C 17.90 -7.81 O 16.68 -9.91 C 20.34 -12.02 C 17.90 -9.21 C 11.88 -14.10 C 11.88 -11.31 C 15.49 -12.02 C 14.28 -14.10 C 14.28 -11.31 C 13.08 -13.41 C 13.08 -12.02 C 16.68 -11.31 C 19.12 -7.10 1 18 1 2 18 1 3 28 1 4 28 1 5 19 2 6 23 2 7 24 2 8 20 1 9 21 1 10 28 1 11 15 1 11 18 2 12 13 1 12 20 2 13 21 2 14 22 2 14 23 1 15 27 1 16 19 1 16 28 1 17 19 1 27 17 -2 20 25 1 21 26 1 22 24 1 22 27 1 23 25 1 24 26 1 25 26 2', '28 29 C:26 21.55 -11.31 C:18 20.34 -13.41 C:29 20.34 -7.81 C:29 19.12 -5.71 O 19.12 -9.91 O 14.28 -15.51 O 14.28 -9.91 O 11.88 -15.51 O 11.88 -9.91 O 20.34 -6.40 C:118 19.12 -11.31 C:133 10.66 -13.41 C:133 10.66 -12.02 C:131 15.49 -13.41 C:33 17.90 -12.02 C:47 17.90 -7.81 O 16.68 -9.91 C:136 20.34 -12.02 C:172 17.90 -9.21 C:168 11.88 -14.10 C:169 11.88 -11.31 C:148 15.49 -12.02 C:177 14.28 -14.10 C:175 14.28 -11.31 C:112 13.08 -13.41 C:112 13.08 -12.02 C:70 16.68 -11.31 C:69 19.12 -7.10 1 18 1 2 18 1 3 28 1 4 28 1 5 19 2 6 23 2 7 24 2 8 20 1 9 21 1 10 28 1 11 15 1 11 18 2 12 13 1 12 20 2 13 21 2 14 22 2 14 23 1 15 27 1 16 19 1 16 28 1 17 19 1 27 17 -2 20 25 1 21 26 1 22 24 1 22 27 1 23 25 1 24 26 1 25 26 2', 'C21H24O7', 388.22, 'C', 'jafc99_4117_5', 400, '', '', '1', 1, NULL, NULL),
(9984, 'Alkannin b-acetoxyisovalerate', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:105][C:104]([CH3:106])=[CH:103][CH2:102][C@H:101](O[C:201](=O)[CH2:202][C:203]([CH3:205])([CH3:204])O[C:203001]([CH3:203002])=O)[c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O', 'CC(C)=CC[C@H](OC(=O)CC(C)(C)OC(C)=O)c2cc(=O)c1c(O)ccc(O)c1c2=O', '[CH3:26][C:136]([CH3:18])=[CH:118][CH2:33][C@H:70](O[C:170](=O)[CH2:44][C:79]([CH3:27])([CH3:27])O[C:170]([CH3:22])=O)[c:148]2[cH:131][c:176](=O)[c:111]1[c:169](O)[cH:133][cH:133][c:167](O)[c:111]1[c:177]2=O', '31 32 C:105 20.99 -11.31 C:106 19.78 -13.41 C:203002 22.20 -6.40 C:205 19.78 -7.81 C:204 18.56 -5.71 O 20.99 -8.50 O 18.56 -9.91 O 13.72 -15.51 O 13.72 -9.91 O 11.32 -15.51 O 11.32 -9.91 C:103 18.56 -11.31 C:6 10.10 -13.41 C:7 10.10 -12.02 C:3 14.93 -13.41 C:102 17.34 -12.02 C:202 17.34 -7.81 O 16.12 -9.91 O 19.78 -6.40 C:104 19.78 -12.02 C:203001 20.99 -7.10 C:201 17.34 -9.21 C:5 11.32 -14.10 C:8 11.32 -11.31 C:2 14.93 -12.02 C:4 13.72 -14.10 C:1 13.72 -11.31 C:10 12.52 -13.41 C:9 12.52 -12.02 C:101 16.12 -11.31 C:203 18.56 -7.10 1 20 1 2 20 1 3 21 1 4 31 1 5 31 1 6 21 2 7 22 2 8 26 2 9 27 2 10 23 1 11 24 1 12 16 1 12 20 2 13 14 1 13 23 2 14 24 2 15 25 2 15 26 1 16 30 1 17 22 1 17 31 1 18 22 1 30 18 -1 19 21 1 19 31 1 23 28 1 24 29 1 25 27 1 25 30 1 26 28 1 27 29 1 28 29 2', '31 32 C 20.99 -11.31 C 19.78 -13.41 C 22.20 -6.40 C 19.78 -7.81 C 18.56 -5.71 O 20.99 -8.50 O 18.56 -9.91 O 13.72 -15.51 O 13.72 -9.91 O 11.32 -15.51 O 11.32 -9.91 C 18.56 -11.31 C 10.10 -13.41 C 10.10 -12.02 C 14.93 -13.41 C 17.34 -12.02 C 17.34 -7.81 O 16.12 -9.91 O 19.78 -6.40 C 19.78 -12.02 C 20.99 -7.10 C 17.34 -9.21 C 11.32 -14.10 C 11.32 -11.31 C 14.93 -12.02 C 13.72 -14.10 C 13.72 -11.31 C 12.52 -13.41 C 12.52 -12.02 C 16.12 -11.31 C 18.56 -7.10 1 20 1 2 20 1 3 21 1 4 31 1 5 31 1 6 21 2 7 22 2 8 26 2 9 27 2 10 23 1 11 24 1 12 16 1 12 20 2 13 14 1 13 23 2 14 24 2 15 25 2 15 26 1 16 30 1 17 22 1 17 31 1 18 22 1 30 18 -1 19 21 1 19 31 1 23 28 1 24 29 1 25 27 1 25 30 1 26 28 1 27 29 1 28 29 2', '31 32 C:26 20.99 -11.31 C:18 19.78 -13.41 C:22 22.20 -6.40 C:27 19.78 -7.81 C:27 18.56 -5.71 O 20.99 -8.50 O 18.56 -9.91 O 13.72 -15.51 O 13.72 -9.91 O 11.32 -15.51 O 11.32 -9.91 C:118 18.56 -11.31 C:133 10.10 -13.41 C:133 10.10 -12.02 C:131 14.93 -13.41 C:33 17.34 -12.02 C:44 17.34 -7.81 O 16.12 -9.91 O 19.78 -6.40 C:136 19.78 -12.02 C:170 20.99 -7.10 C:170 17.34 -9.21 C:169 11.32 -14.10 C:167 11.32 -11.31 C:148 14.93 -12.02 C:176 13.72 -14.10 C:177 13.72 -11.31 C:111 12.52 -13.41 C:111 12.52 -12.02 C:70 16.12 -11.31 C:79 18.56 -7.10 1 20 1 2 20 1 3 21 1 4 31 1 5 31 1 6 21 2 7 22 2 8 26 2 9 27 2 10 23 1 11 24 1 12 16 1 12 20 2 13 14 1 13 23 2 14 24 2 15 25 2 15 26 1 16 30 1 17 22 1 17 31 1 18 22 1 30 18 -1 19 21 1 19 31 1 23 28 1 24 29 1 25 27 1 25 30 1 26 28 1 27 29 1 28 29 2', 'C23H26O8', 430.241, 'C', 'pm40_304_VIII', 1755, '', '', '1', 1, NULL, NULL),
(9985, 'Alkannin (S)-a-methylbutyrate ', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:204][CH2:203][C@H:202]([CH3:205])[C:201](=O)O[C@@H:101]([CH2:102][CH:103]=[C:104]([CH3:106])[CH3:105])[c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O', 'CC[C@H](C)C(=O)O[C@@H](CC=C(C)C)c2cc(=O)c1c(O)ccc(O)c1c2=O', '[CH3:12][CH2:27][C@H:41]([CH3:17])[C:175](=O)O[C@@H:69]([CH2:33][CH:118]=[C:136]([CH3:18])[CH3:26])[c:149]2[cH:131][c:178](=O)[c:112]1[c:167](O)[cH:133][cH:133][c:167](O)[c:112]1[c:177]2=O', '27 28 C:204 19.17 -5.70 C:106 20.38 -13.41 C:105 21.59 -11.30 C:205 16.74 -7.10 O 19.17 -9.90 O 14.33 -15.50 O 14.33 -9.90 O 11.92 -15.50 O 11.92 -9.90 C:103 19.17 -11.30 C:6 10.70 -13.41 C:7 10.70 -12.01 C:3 15.54 -13.41 C:203 19.17 -7.10 C:102 17.96 -12.01 O 16.74 -9.90 C:104 20.38 -12.01 C:201 17.96 -9.20 C:5 11.92 -14.10 C:8 11.92 -11.30 C:2 15.54 -12.01 C:4 14.33 -14.10 C:1 14.33 -11.30 C:10 13.13 -13.41 C:9 13.13 -12.01 C:202 17.96 -7.80 C:101 16.74 -11.30 1 14 1 2 17 1 3 17 1 26 4 -1 5 18 2 6 22 2 7 23 2 8 19 1 9 20 1 10 15 1 10 17 2 11 12 1 11 19 2 12 20 2 13 21 2 13 22 1 14 26 1 15 27 1 16 18 1 27 16 -1 18 26 1 19 24 1 20 25 1 21 23 1 21 27 1 22 24 1 23 25 1 24 25 2', '27 28 C 19.17 -5.70 C 20.38 -13.41 C 21.59 -11.30 C 16.74 -7.10 O 19.17 -9.90 O 14.33 -15.50 O 14.33 -9.90 O 11.92 -15.50 O 11.92 -9.90 C 19.17 -11.30 C 10.70 -13.41 C 10.70 -12.01 C 15.54 -13.41 C 19.17 -7.10 C 17.96 -12.01 O 16.74 -9.90 C 20.38 -12.01 C 17.96 -9.20 C 11.92 -14.10 C 11.92 -11.30 C 15.54 -12.01 C 14.33 -14.10 C 14.33 -11.30 C 13.13 -13.41 C 13.13 -12.01 C 17.96 -7.80 C 16.74 -11.30 1 14 1 2 17 1 3 17 1 26 4 -1 5 18 2 6 22 2 7 23 2 8 19 1 9 20 1 10 15 1 10 17 2 11 12 1 11 19 2 12 20 2 13 21 2 13 22 1 14 26 1 15 27 1 16 18 1 27 16 -1 18 26 1 19 24 1 20 25 1 21 23 1 21 27 1 22 24 1 23 25 1 24 25 2', '27 28 C:12 19.17 -5.70 C:18 20.38 -13.41 C:26 21.59 -11.30 C:17 16.74 -7.10 O 19.17 -9.90 O 14.33 -15.50 O 14.33 -9.90 O 11.92 -15.50 O 11.92 -9.90 C:118 19.17 -11.30 C:133 10.70 -13.41 C:133 10.70 -12.01 C:131 15.54 -13.41 C:27 19.17 -7.10 C:33 17.96 -12.01 O 16.74 -9.90 C:136 20.38 -12.01 C:175 17.96 -9.20 C:167 11.92 -14.10 C:167 11.92 -11.30 C:149 15.54 -12.01 C:178 14.33 -14.10 C:177 14.33 -11.30 C:112 13.13 -13.41 C:112 13.13 -12.01 C:41 17.96 -7.80 C:69 16.74 -11.30 1 14 1 2 17 1 3 17 1 26 4 -1 5 18 2 6 22 2 7 23 2 8 19 1 9 20 1 10 15 1 10 17 2 11 12 1 11 19 2 12 20 2 13 21 2 13 22 1 14 26 1 15 27 1 16 18 1 27 16 -1 18 26 1 19 24 1 20 25 1 21 23 1 21 27 1 22 24 1 23 25 1 24 25 2', 'C21H24O6', 372.221, 'C', 'np02_1857_8', 2024, '', '', '1', 1, NULL, NULL),
(9986, 'Alkannin (R)-a-methylbutyrate', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:204][CH2:203][C@@H:202]([CH3:205])[C:201](=O)O[C@@H:101]([CH2:102][CH:103]=[C:104]([CH3:106])[CH3:105])[c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O', 'CC[C@@H](C)C(=O)O[C@@H](CC=C(C)C)c2cc(=O)c1c(O)ccc(O)c1c2=O', '[CH3:12][CH2:27][C@@H:41]([CH3:16])[C:175](=O)O[C@@H:69]([CH2:33][CH:118]=[C:136]([CH3:18])[CH3:26])[c:149]2[cH:131][c:178](=O)[c:112]1[c:167](O)[cH:133][cH:133][c:167](O)[c:112]1[c:177]2=O', '27 28 C:204 19.17 -5.70 C:106 20.38 -13.41 C:105 21.59 -11.30 C:205 16.74 -7.10 O 19.17 -9.90 O 14.33 -15.50 O 14.33 -9.90 O 11.92 -15.50 O 11.92 -9.90 C:103 19.17 -11.30 C:6 10.70 -13.41 C:7 10.70 -12.01 C:3 15.54 -13.41 C:203 19.17 -7.10 C:102 17.96 -12.01 O 16.74 -9.90 C:104 20.38 -12.01 C:201 17.96 -9.20 C:5 11.92 -14.10 C:8 11.92 -11.30 C:2 15.54 -12.01 C:4 14.33 -14.10 C:1 14.33 -11.30 C:10 13.13 -13.41 C:9 13.13 -12.01 C:202 17.96 -7.80 C:101 16.74 -11.30 1 14 1 2 17 1 3 17 1 26 4 -2 5 18 2 6 22 2 7 23 2 8 19 1 9 20 1 10 15 1 10 17 2 11 12 1 11 19 2 12 20 2 13 21 2 13 22 1 14 26 1 15 27 1 16 18 1 27 16 -1 18 26 1 19 24 1 20 25 1 21 23 1 21 27 1 22 24 1 23 25 1 24 25 2', '27 28 C 19.17 -5.70 C 20.38 -13.41 C 21.59 -11.30 C 16.74 -7.10 O 19.17 -9.90 O 14.33 -15.50 O 14.33 -9.90 O 11.92 -15.50 O 11.92 -9.90 C 19.17 -11.30 C 10.70 -13.41 C 10.70 -12.01 C 15.54 -13.41 C 19.17 -7.10 C 17.96 -12.01 O 16.74 -9.90 C 20.38 -12.01 C 17.96 -9.20 C 11.92 -14.10 C 11.92 -11.30 C 15.54 -12.01 C 14.33 -14.10 C 14.33 -11.30 C 13.13 -13.41 C 13.13 -12.01 C 17.96 -7.80 C 16.74 -11.30 1 14 1 2 17 1 3 17 1 26 4 -2 5 18 2 6 22 2 7 23 2 8 19 1 9 20 1 10 15 1 10 17 2 11 12 1 11 19 2 12 20 2 13 21 2 13 22 1 14 26 1 15 27 1 16 18 1 27 16 -1 18 26 1 19 24 1 20 25 1 21 23 1 21 27 1 22 24 1 23 25 1 24 25 2', '27 28 C:12 19.17 -5.70 C:18 20.38 -13.41 C:26 21.59 -11.30 C:16 16.74 -7.10 O 19.17 -9.90 O 14.33 -15.50 O 14.33 -9.90 O 11.92 -15.50 O 11.92 -9.90 C:118 19.17 -11.30 C:133 10.70 -13.41 C:133 10.70 -12.01 C:131 15.54 -13.41 C:27 19.17 -7.10 C:33 17.96 -12.01 O 16.74 -9.90 C:136 20.38 -12.01 C:175 17.96 -9.20 C:167 11.92 -14.10 C:167 11.92 -11.30 C:149 15.54 -12.01 C:178 14.33 -14.10 C:177 14.33 -11.30 C:112 13.13 -13.41 C:112 13.13 -12.01 C:41 17.96 -7.80 C:69 16.74 -11.30 1 14 1 2 17 1 3 17 1 26 4 -2 5 18 2 6 22 2 7 23 2 8 19 1 9 20 1 10 15 1 10 17 2 11 12 1 11 19 2 12 20 2 13 21 2 13 22 1 14 26 1 15 27 1 16 18 1 27 16 -1 18 26 1 19 24 1 20 25 1 21 23 1 21 27 1 22 24 1 23 25 1 24 25 2', 'C21H24O6', 372.221, 'C', 'np02_1857_9', 2024, '', '', '1', 1, NULL, NULL),
(9987, 'Alkannin cinnamate', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:106][C:104]([CH3:105])=[CH:103][CH2:102][C@H:101](O[C:201](=O)[CH:202]=[CH:203][c:204]1[cH:209][cH:208][cH:207][cH:206][cH:205]1)[c:2]3[cH:3][c:4](=O)[c:10]2[c:5](O)[cH:6][cH:7][c:8](O)[c:9]2[c:1]3=O', 'CC(C)=CC[C@H](OC(=O)C=Cc1ccccc1)c3cc(=O)c2c(O)ccc(O)c2c3=O', '[CH3:18][C:136]([CH3:26])=[CH:118][CH2:33][C@H:70](O[C:166](=O)[CH:117]=[CH:146][c:134]1[cH:128][cH:129][cH:131][cH:129][cH:128]1)[c:148]3[cH:132][c:178](=O)[c:112]2[c:167](O)[cH:133][cH:133][c:168](O)[c:112]2[c:177]3=O', '31 33 C:106 20.38 -14.82 C:105 21.59 -12.71 O 19.17 -11.31 O 14.33 -16.91 O 14.33 -11.31 O 11.92 -16.91 O 11.92 -11.31 C:202 17.96 -9.21 C:203 19.17 -8.51 C:103 19.17 -12.71 C:207 19.17 -4.31 C:208 20.38 -5.01 C:206 17.96 -5.01 C:209 20.38 -6.41 C:205 17.96 -6.41 C:6 10.70 -14.82 C:7 10.70 -13.42 C:3 15.54 -14.82 C:102 17.96 -13.42 O 16.74 -11.31 C:104 20.38 -13.42 C:201 17.96 -10.61 C:204 19.17 -7.11 C:5 11.92 -15.51 C:8 11.92 -12.71 C:2 15.54 -13.42 C:4 14.33 -15.51 C:1 14.33 -12.71 C:10 13.13 -14.82 C:9 13.13 -13.42 C:101 16.74 -12.71 1 21 1 2 21 1 3 22 2 4 27 2 5 28 2 6 24 1 7 25 1 8 9 2 8 22 1 9 23 1 10 19 1 10 21 2 11 12 1 11 13 2 12 14 2 13 15 1 14 23 1 15 23 2 16 17 1 16 24 2 17 25 2 18 26 2 18 27 1 19 31 1 20 22 1 31 20 -1 24 29 1 25 30 1 26 28 1 26 31 1 27 29 1 28 30 1 29 30 2', '31 33 C 20.38 -14.82 C 21.59 -12.71 O 19.17 -11.31 O 14.33 -16.91 O 14.33 -11.31 O 11.92 -16.91 O 11.92 -11.31 C 17.96 -9.21 C 19.17 -8.51 C 19.17 -12.71 C 19.17 -4.31 C 20.38 -5.01 C 17.96 -5.01 C 20.38 -6.41 C 17.96 -6.41 C 10.70 -14.82 C 10.70 -13.42 C 15.54 -14.82 C 17.96 -13.42 O 16.74 -11.31 C 20.38 -13.42 C 17.96 -10.61 C 19.17 -7.11 C 11.92 -15.51 C 11.92 -12.71 C 15.54 -13.42 C 14.33 -15.51 C 14.33 -12.71 C 13.13 -14.82 C 13.13 -13.42 C 16.74 -12.71 1 21 1 2 21 1 3 22 2 4 27 2 5 28 2 6 24 1 7 25 1 8 9 2 8 22 1 9 23 1 10 19 1 10 21 2 11 12 1 11 13 2 12 14 2 13 15 1 14 23 1 15 23 2 16 17 1 16 24 2 17 25 2 18 26 2 18 27 1 19 31 1 20 22 1 31 20 -1 24 29 1 25 30 1 26 28 1 26 31 1 27 29 1 28 30 1 29 30 2', '31 33 C:18 20.38 -14.82 C:26 21.59 -12.71 O 19.17 -11.31 O 14.33 -16.91 O 14.33 -11.31 O 11.92 -16.91 O 11.92 -11.31 C:117 17.96 -9.21 C:146 19.17 -8.51 C:118 19.17 -12.71 C:131 19.17 -4.31 C:129 20.38 -5.01 C:129 17.96 -5.01 C:128 20.38 -6.41 C:128 17.96 -6.41 C:133 10.70 -14.82 C:133 10.70 -13.42 C:132 15.54 -14.82 C:33 17.96 -13.42 O 16.74 -11.31 C:136 20.38 -13.42 C:166 17.96 -10.61 C:134 19.17 -7.11 C:167 11.92 -15.51 C:168 11.92 -12.71 C:148 15.54 -13.42 C:178 14.33 -15.51 C:177 14.33 -12.71 C:112 13.13 -14.82 C:112 13.13 -13.42 C:70 16.74 -12.71 1 21 1 2 21 1 3 22 2 4 27 2 5 28 2 6 24 1 7 25 1 8 9 2 8 22 1 9 23 1 10 19 1 10 21 2 11 12 1 11 13 2 12 14 2 13 15 1 14 23 1 15 23 2 16 17 1 16 24 2 17 25 2 18 26 2 18 27 1 19 31 1 20 22 1 31 20 -1 24 29 1 25 30 1 26 28 1 26 31 1 27 29 1 28 30 1 29 30 2', 'C25H22O6', 418.264, 'C', 'np02_1857_16', 2024, '', '', '1', 1, NULL, NULL),
(9988, 'Alkannin 3,4-(Methylenedioxy)cinnamate', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:105][C:104]([CH3:106])=[CH:103][CH2:102][C@H:101](O[C:201](=O)[CH:202]=[CH:203][c:204]2[cH:209][cH:208][c:207]1O[CH2:206001]O[c:206]1[cH:205]2)[c:2]4[cH:3][c:4](=O)[c:10]3[c:5](O)[cH:6][cH:7][c:8](O)[c:9]3[c:1]4=O', 'CC(C)=CC[C@H](OC(=O)C=Cc2ccc1OCOc1c2)c4cc(=O)c3c(O)ccc(O)c3c4=O', '[CH3:26][C:136]([CH3:18])=[CH:118][CH2:33][C@H:70](O[C:166](=O)[CH:115]=[CH:146][c:129]2[cH:125][cH:109][c:150]1O[CH2:102]O[c:148]1[cH:107]2)[c:149]4[cH:132][c:179](=O)[c:112]3[c:167](O)[cH:133][cH:133][c:167](O)[c:112]3[c:177]4=O', '34 37 C:105 21.58 -13.43 C:106 20.37 -15.54 O 19.17 -12.03 O 14.32 -17.63 O 14.32 -12.03 O 11.91 -17.63 O 11.91 -12.03 C:202 17.95 -9.93 C:203 19.17 -9.23 C:103 19.17 -13.43 C:209 20.37 -7.13 C:6 10.69 -15.54 C:7 10.69 -14.14 C:208 20.37 -5.74 C:205 17.95 -7.13 C:3 15.53 -15.54 C:102 17.95 -14.14 C:206001 17.48 -3.53 O 18.88 -3.67 O 16.91 -4.81 O 16.73 -12.03 C:104 20.37 -14.14 C:201 17.95 -11.33 C:204 19.17 -7.83 C:5 11.91 -16.23 C:8 11.91 -13.43 C:207 19.17 -5.04 C:206 17.95 -5.74 C:2 15.53 -14.14 C:4 14.32 -16.23 C:1 14.32 -13.43 C:10 13.12 -15.54 C:9 13.12 -14.14 C:101 16.73 -13.43 1 22 1 2 22 1 3 23 2 4 30 2 5 31 2 6 25 1 7 26 1 8 9 2 8 23 1 9 24 1 10 17 1 10 22 2 11 14 2 11 24 1 12 13 1 12 25 2 13 26 2 14 27 1 15 24 2 15 28 1 16 29 2 16 30 1 17 34 1 18 19 1 18 20 1 19 27 1 20 28 1 21 23 1 34 21 -1 25 32 1 26 33 1 27 28 2 29 31 1 29 34 1 30 32 1 31 33 1 32 33 2', '34 37 C 21.58 -13.43 C 20.37 -15.54 O 19.17 -12.03 O 14.32 -17.63 O 14.32 -12.03 O 11.91 -17.63 O 11.91 -12.03 C 17.95 -9.93 C 19.17 -9.23 C 19.17 -13.43 C 20.37 -7.13 C 10.69 -15.54 C 10.69 -14.14 C 20.37 -5.74 C 17.95 -7.13 C 15.53 -15.54 C 17.95 -14.14 C 17.48 -3.53 O 18.88 -3.67 O 16.91 -4.81 O 16.73 -12.03 C 20.37 -14.14 C 17.95 -11.33 C 19.17 -7.83 C 11.91 -16.23 C 11.91 -13.43 C 19.17 -5.04 C 17.95 -5.74 C 15.53 -14.14 C 14.32 -16.23 C 14.32 -13.43 C 13.12 -15.54 C 13.12 -14.14 C 16.73 -13.43 1 22 1 2 22 1 3 23 2 4 30 2 5 31 2 6 25 1 7 26 1 8 9 2 8 23 1 9 24 1 10 17 1 10 22 2 11 14 2 11 24 1 12 13 1 12 25 2 13 26 2 14 27 1 15 24 2 15 28 1 16 29 2 16 30 1 17 34 1 18 19 1 18 20 1 19 27 1 20 28 1 21 23 1 34 21 -1 25 32 1 26 33 1 27 28 2 29 31 1 29 34 1 30 32 1 31 33 1 32 33 2', '34 37 C:26 21.58 -13.43 C:18 20.37 -15.54 O 19.17 -12.03 O 14.32 -17.63 O 14.32 -12.03 O 11.91 -17.63 O 11.91 -12.03 C:115 17.95 -9.93 C:146 19.17 -9.23 C:118 19.17 -13.43 C:125 20.37 -7.13 C:133 10.69 -15.54 C:133 10.69 -14.14 C:109 20.37 -5.74 C:107 17.95 -7.13 C:132 15.53 -15.54 C:33 17.95 -14.14 C:102 17.48 -3.53 O 18.88 -3.67 O 16.91 -4.81 O 16.73 -12.03 C:136 20.37 -14.14 C:166 17.95 -11.33 C:129 19.17 -7.83 C:167 11.91 -16.23 C:167 11.91 -13.43 C:150 19.17 -5.04 C:148 17.95 -5.74 C:149 15.53 -14.14 C:179 14.32 -16.23 C:177 14.32 -13.43 C:112 13.12 -15.54 C:112 13.12 -14.14 C:70 16.73 -13.43 1 22 1 2 22 1 3 23 2 4 30 2 5 31 2 6 25 1 7 26 1 8 9 2 8 23 1 9 24 1 10 17 1 10 22 2 11 14 2 11 24 1 12 13 1 12 25 2 13 26 2 14 27 1 15 24 2 15 28 1 16 29 2 16 30 1 17 34 1 18 19 1 18 20 1 19 27 1 20 28 1 21 23 1 34 21 -1 25 32 1 26 33 1 27 28 2 29 31 1 29 34 1 30 32 1 31 33 1 32 33 2', 'C26H22O8', 462.273, 'C', 'np02_1857_17', 2024, '', '', '1', 1, NULL, NULL),
(9989, 'Cycloshikonin', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:106][C:104]3([CH3:105])[CH2:103][CH2:102][C@H:101]([c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O)O3', 'CC3(C)CC[C@H](c2cc(=O)c1c(O)ccc(O)c1c2=O)O3', '[CH3:29][C:82]3([CH3:28])[CH2:38][CH2:33][C@H:74]([c:153]2[cH:132][c:182](=O)[c:112]1[c:164](O)[cH:131][cH:131][c:164](O)[c:112]1[c:181]2=O)O3', '21 23 C:106 18.76 -6.97 C:105 20.57 -7.77 O 15.35 -14.17 O 15.35 -8.58 O 12.93 -14.17 O 12.93 -8.58 C:6 11.71 -12.08 C:7 11.71 -10.68 C:3 16.57 -12.08 C:102 19.05 -10.53 C:103 19.98 -9.48 O 17.90 -8.58 C:5 12.93 -12.77 C:8 12.93 -9.98 C:2 16.57 -10.68 C:4 15.35 -12.77 C:1 15.35 -9.98 C:10 14.15 -12.08 C:9 14.15 -10.68 C:101 17.77 -9.98 C:104 19.27 -8.28 1 21 1 2 21 1 3 16 2 4 17 2 5 13 1 6 14 1 7 8 1 7 13 2 8 14 2 9 15 2 9 16 1 10 11 1 10 20 1 11 21 1 20 12 -2 12 21 1 13 18 1 14 19 1 15 17 1 15 20 1 16 18 1 17 19 1 18 19 2', '21 23 C 18.76 -6.97 C 20.57 -7.77 O 15.35 -14.17 O 15.35 -8.58 O 12.93 -14.17 O 12.93 -8.58 C 11.71 -12.08 C 11.71 -10.68 C 16.57 -12.08 C 19.05 -10.53 C 19.98 -9.48 O 17.90 -8.58 C 12.93 -12.77 C 12.93 -9.98 C 16.57 -10.68 C 15.35 -12.77 C 15.35 -9.98 C 14.15 -12.08 C 14.15 -10.68 C 17.77 -9.98 C 19.27 -8.28 1 21 1 2 21 1 3 16 2 4 17 2 5 13 1 6 14 1 7 8 1 7 13 2 8 14 2 9 15 2 9 16 1 10 11 1 10 20 1 11 21 1 20 12 -2 12 21 1 13 18 1 14 19 1 15 17 1 15 20 1 16 18 1 17 19 1 18 19 2', '21 23 C:29 18.76 -6.97 C:28 20.57 -7.77 O 15.35 -14.17 O 15.35 -8.58 O 12.93 -14.17 O 12.93 -8.58 C:131 11.71 -12.08 C:131 11.71 -10.68 C:132 16.57 -12.08 C:33 19.05 -10.53 C:38 19.98 -9.48 O 17.90 -8.58 C:164 12.93 -12.77 C:164 12.93 -9.98 C:153 16.57 -10.68 C:182 15.35 -12.77 C:181 15.35 -9.98 C:112 14.15 -12.08 C:112 14.15 -10.68 C:74 17.77 -9.98 C:82 19.27 -8.28 1 21 1 2 21 1 3 16 2 4 17 2 5 13 1 6 14 1 7 8 1 7 13 2 8 14 2 9 15 2 9 16 1 10 11 1 10 20 1 11 21 1 20 12 -2 12 21 1 13 18 1 14 19 1 15 17 1 15 20 1 16 18 1 17 19 1 18 19 2', 'C16H16O5', 288.168, 'C', 'cpb85_3993_9', 963, '', '', '1', 1, NULL, NULL),
(9990, 'Cycloalkannin', '', 'Aromatics', 'Naphthalenes', 'Naphthazarins', '[CH3:106][C:104]3([CH3:105])[CH2:103][CH2:102][C@@H:101]([c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][cH:7][c:8](O)[c:9]1[c:1]2=O)O3', 'CC3(C)CC[C@@H](c2cc(=O)c1c(O)ccc(O)c1c2=O)O3', '[CH3:29][C:82]3([CH3:28])[CH2:38][CH2:33][C@@H:74]([c:153]2[cH:132][c:182](=O)[c:112]1[c:164](O)[cH:131][cH:131][c:163](O)[c:112]1[c:181]2=O)O3', '21 23 C:106 18.76 -6.96 C:105 20.56 -7.76 O 15.35 -14.17 O 15.35 -8.57 O 12.92 -14.17 O 12.92 -8.57 C:6 11.70 -12.07 C:7 11.70 -10.67 C:3 16.57 -12.07 C:102 19.04 -10.52 C:103 19.97 -9.47 O 17.90 -8.57 C:5 12.92 -12.76 C:8 12.92 -9.97 C:2 16.57 -10.67 C:4 15.35 -12.76 C:1 15.35 -9.97 C:10 14.15 -12.07 C:9 14.15 -10.67 C:101 17.77 -9.97 C:104 19.26 -8.27 1 21 1 2 21 1 3 16 2 4 17 2 5 13 1 6 14 1 7 8 1 7 13 2 8 14 2 9 15 2 9 16 1 10 11 1 10 20 1 11 21 1 20 12 -1 12 21 1 13 18 1 14 19 1 15 17 1 15 20 1 16 18 1 17 19 1 18 19 2', '21 23 C 18.76 -6.96 C 20.56 -7.76 O 15.35 -14.17 O 15.35 -8.57 O 12.92 -14.17 O 12.92 -8.57 C 11.70 -12.07 C 11.70 -10.67 C 16.57 -12.07 C 19.04 -10.52 C 19.97 -9.47 O 17.90 -8.57 C 12.92 -12.76 C 12.92 -9.97 C 16.57 -10.67 C 15.35 -12.76 C 15.35 -9.97 C 14.15 -12.07 C 14.15 -10.67 C 17.77 -9.97 C 19.26 -8.27 1 21 1 2 21 1 3 16 2 4 17 2 5 13 1 6 14 1 7 8 1 7 13 2 8 14 2 9 15 2 9 16 1 10 11 1 10 20 1 11 21 1 20 12 -1 12 21 1 13 18 1 14 19 1 15 17 1 15 20 1 16 18 1 17 19 1 18 19 2', '21 23 C:29 18.76 -6.96 C:28 20.56 -7.76 O 15.35 -14.17 O 15.35 -8.57 O 12.92 -14.17 O 12.92 -8.57 C:131 11.70 -12.07 C:131 11.70 -10.67 C:132 16.57 -12.07 C:33 19.04 -10.52 C:38 19.97 -9.47 O 17.90 -8.57 C:164 12.92 -12.76 C:163 12.92 -9.97 C:153 16.57 -10.67 C:182 15.35 -12.76 C:181 15.35 -9.97 C:112 14.15 -12.07 C:112 14.15 -10.67 C:74 17.77 -9.97 C:82 19.26 -8.27 1 21 1 2 21 1 3 16 2 4 17 2 5 13 1 6 14 1 7 8 1 7 13 2 8 14 2 9 15 2 9 16 1 10 11 1 10 20 1 11 21 1 20 12 -1 12 21 1 13 18 1 14 19 1 15 17 1 15 20 1 16 18 1 17 19 1 18 19 2', 'C16H16O5', 288.168, 'C', 'pm40_304_IX', 1755, '', '', '1', 1, NULL, NULL),
(9991, 'Hopenone-I', '', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[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([CH3:28])[CH2:19][CH2:20][C:21]([CH:22]([CH3:29])[CH3:30])=[C:17]1[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC(C(C)C)=C1CC[C@]23C)[C@@]4(C)CCC(=O)[C@@]5(C)C', '[H][C@@:55]45[CH2:20][CH2:33][C@:42]3([CH3:16])[C@:50]([H])([CH2:22][CH2:24][C@:50]2([H])[C@@:50]1([CH3:19])[CH2:42][CH2:28][C:137]([CH:27]([CH3:22])[CH3:22])=[C:140]1[CH2:20][CH2:32][C@:42]23[CH3:15])[C@@:37]4([CH3:16])[CH2:40][CH2:34][C:219](=O)[C@@:48]5([CH3:21])[CH3:27]', '34 38 H 13.18 -13.47 H 16.88 -7.81 H 14.41 -11.29 C:29 22.25 -9.59 C:30 22.72 -7.17 C:24 11.07 -14.50 C:23 12.76 -14.42 C:28 18.14 -9.59 C:25 13.18 -9.66 C:27 16.88 -11.81 C:26 15.66 -9.66 O 9.50 -13.23 C:2 10.70 -11.09 C:20 19.84 -6.65 C:16 19.40 -10.36 C:19 18.44 -6.81 C:1 11.92 -10.36 C:15 18.14 -11.09 C:12 15.66 -8.18 C:6 14.41 -13.23 C:11 14.41 -8.93 C:7 15.66 -12.53 C:3 10.70 -12.53 C:21 20.43 -7.95 C:17 19.40 -8.93 C:22 21.81 -8.18 C:4 11.92 -13.23 C:18 18.14 -8.18 C:5 13.18 -12.53 C:13 16.88 -8.93 C:9 14.41 -10.36 C:10 13.18 -11.09 C:14 16.88 -10.36 C:8 15.66 -11.09 29 1 -2 30 2 -1 31 3 -2 4 26 1 5 26 1 27 6 -1 27 7 -2 28 8 -2 32 9 -1 33 10 -2 34 11 -1 12 23 2 13 17 1 13 23 1 14 16 1 14 24 1 15 18 1 15 25 1 16 28 1 17 32 1 18 33 1 19 21 1 19 30 1 20 22 1 20 29 1 21 31 1 22 34 1 23 27 1 24 25 2 24 26 1 25 28 1 27 29 1 28 30 1 29 32 1 30 33 1 31 32 1 31 34 1 33 34 1', '34 38 H 13.18 -13.47 H 16.88 -7.81 H 14.41 -11.29 C 22.25 -9.59 C 22.72 -7.17 C 11.07 -14.50 C 12.76 -14.42 C 18.14 -9.59 C 13.18 -9.66 C 16.88 -11.81 C 15.66 -9.66 O 9.50 -13.23 C 10.70 -11.09 C 19.84 -6.65 C 19.40 -10.36 C 18.44 -6.81 C 11.92 -10.36 C 18.14 -11.09 C 15.66 -8.18 C 14.41 -13.23 C 14.41 -8.93 C 15.66 -12.53 C 10.70 -12.53 C 20.43 -7.95 C 19.40 -8.93 C 21.81 -8.18 C 11.92 -13.23 C 18.14 -8.18 C 13.18 -12.53 C 16.88 -8.93 C 14.41 -10.36 C 13.18 -11.09 C 16.88 -10.36 C 15.66 -11.09 29 1 -2 30 2 -1 31 3 -2 4 26 1 5 26 1 27 6 -1 27 7 -2 28 8 -2 32 9 -1 33 10 -2 34 11 -1 12 23 2 13 17 1 13 23 1 14 16 1 14 24 1 15 18 1 15 25 1 16 28 1 17 32 1 18 33 1 19 21 1 19 30 1 20 22 1 20 29 1 21 31 1 22 34 1 23 27 1 24 25 2 24 26 1 25 28 1 27 29 1 28 30 1 29 32 1 30 33 1 31 32 1 31 34 1 33 34 1', '34 38 H 13.18 -13.47 H 16.88 -7.81 H 14.41 -11.29 C:22 22.25 -9.59 C:22 22.72 -7.17 C:21 11.07 -14.50 C:27 12.76 -14.42 C:19 18.14 -9.59 C:16 13.18 -9.66 C:15 16.88 -11.81 C:16 15.66 -9.66 O 9.50 -13.23 C:34 10.70 -11.09 C:28 19.84 -6.65 C:20 19.40 -10.36 C:42 18.44 -6.81 C:40 11.92 -10.36 C:32 18.14 -11.09 C:24 15.66 -8.18 C:20 14.41 -13.23 C:22 14.41 -8.93 C:33 15.66 -12.53 C:219 10.70 -12.53 C:137 20.43 -7.95 C:140 19.40 -8.93 C:27 21.81 -8.18 C:48 11.92 -13.23 C:50 18.14 -8.18 C:55 13.18 -12.53 C:50 16.88 -8.93 C:50 14.41 -10.36 C:37 13.18 -11.09 C:42 16.88 -10.36 C:42 15.66 -11.09 29 1 -2 30 2 -1 31 3 -2 4 26 1 5 26 1 27 6 -1 27 7 -2 28 8 -2 32 9 -1 33 10 -2 34 11 -1 12 23 2 13 17 1 13 23 1 14 16 1 14 24 1 15 18 1 15 25 1 16 28 1 17 32 1 18 33 1 19 21 1 19 30 1 20 22 1 20 29 1 21 31 1 22 34 1 23 27 1 24 25 2 24 26 1 25 28 1 27 29 1 28 30 1 29 32 1 30 33 1 31 32 1 31 34 1 33 34 1', 'C30H48O', 424.344, 'C', 'np02_1857_10', 2024, '', '', '1', 1, NULL, NULL),
(9992, 'Stigmast-4-ene-3,6-dione', '', 'Steroids', 'Stigmastanes', '', '[H][C@:17]3([C@H:20]([CH3:21])[CH2:22][CH2:23][C@@H:24]([CH2:24001][CH3:24002])[CH:25]([CH3:27])[CH3:26])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][C:6](=O)[C:5]1=[CH:4][C:3](=O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18]', '[H][C@]3([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@]4([H])[C@]2([H])CC(=O)C1=CC(=O)CC[C@]1(C)[C@@]2([H])CC[C@]34C', '[H][C@:56]3([C@H:36]([CH3:19])[CH2:34][CH2:26][C@@H:46]([CH2:23][CH3:12])[CH:29]([CH3:20])[CH3:19])[CH2:28][CH2:24][C@@:57]4([H])[C@:34]2([H])[CH2:47][C:202](=O)[C:161]1=[CH:125][C:200](=O)[CH2:34][CH2:36][C@:40]1([CH3:18])[C@@:51]2([H])[CH2:21][CH2:39][C@:43]34[CH3:12]', '35 38 H 17.00 -9.65 H 13.43 -11.69 H 14.64 -10.29 H 15.94 -11.69 C:24002 23.33 -6.24 C:27 22.01 -10.29 C:26 23.88 -8.64 C:21 16.76 -6.32 C:19 12.08 -9.94 C:18 15.94 -7.78 O 8.40 -13.62 O 13.43 -14.97 C:4 10.84 -13.62 C:24001 21.95 -6.52 C:2 9.59 -11.40 C:22 19.13 -7.12 C:23 20.09 -8.17 C:1 10.84 -10.65 C:16 18.11 -9.94 C:15 17.27 -11.08 C:11 13.43 -9.23 C:12 14.64 -8.48 C:7 14.64 -12.88 C:3 9.59 -12.88 C:6 13.43 -13.62 C:5 12.08 -12.88 C:25 22.44 -8.97 C:20 17.71 -7.41 C:24 21.49 -7.87 C:17 17.27 -8.77 C:9 13.43 -10.65 C:8 14.64 -11.40 C:14 15.94 -10.65 C:10 12.08 -11.40 C:13 15.94 -9.23 30 1 -2 31 2 -2 32 3 -1 33 4 -2 5 14 1 6 27 1 7 27 1 28 8 -2 34 9 -1 35 10 -1 11 24 2 12 25 2 13 24 1 13 26 2 29 14 -1 15 18 1 15 24 1 16 17 1 16 28 1 17 29 1 18 34 1 19 20 1 19 30 1 20 33 1 21 22 1 21 31 1 22 35 1 23 25 1 23 32 1 25 26 1 26 34 1 27 29 1 28 30 1 30 35 1 31 32 1 31 34 1 32 33 1 33 35 1', '35 38 H 17.00 -9.65 H 13.43 -11.69 H 14.64 -10.29 H 15.94 -11.69 C 23.33 -6.24 C 22.01 -10.29 C 23.88 -8.64 C 16.76 -6.32 C 12.08 -9.94 C 15.94 -7.78 O 8.40 -13.62 O 13.43 -14.97 C 10.84 -13.62 C 21.95 -6.52 C 9.59 -11.40 C 19.13 -7.12 C 20.09 -8.17 C 10.84 -10.65 C 18.11 -9.94 C 17.27 -11.08 C 13.43 -9.23 C 14.64 -8.48 C 14.64 -12.88 C 9.59 -12.88 C 13.43 -13.62 C 12.08 -12.88 C 22.44 -8.97 C 17.71 -7.41 C 21.49 -7.87 C 17.27 -8.77 C 13.43 -10.65 C 14.64 -11.40 C 15.94 -10.65 C 12.08 -11.40 C 15.94 -9.23 30 1 -2 31 2 -2 32 3 -1 33 4 -2 5 14 1 6 27 1 7 27 1 28 8 -2 34 9 -1 35 10 -1 11 24 2 12 25 2 13 24 1 13 26 2 29 14 -1 15 18 1 15 24 1 16 17 1 16 28 1 17 29 1 18 34 1 19 20 1 19 30 1 20 33 1 21 22 1 21 31 1 22 35 1 23 25 1 23 32 1 25 26 1 26 34 1 27 29 1 28 30 1 30 35 1 31 32 1 31 34 1 32 33 1 33 35 1', '35 38 H 17.00 -9.65 H 13.43 -11.69 H 14.64 -10.29 H 15.94 -11.69 C:12 23.33 -6.24 C:20 22.01 -10.29 C:19 23.88 -8.64 C:19 16.76 -6.32 C:18 12.08 -9.94 C:12 15.94 -7.78 O 8.40 -13.62 O 13.43 -14.97 C:125 10.84 -13.62 C:23 21.95 -6.52 C:34 9.59 -11.40 C:34 19.13 -7.12 C:26 20.09 -8.17 C:36 10.84 -10.65 C:28 18.11 -9.94 C:24 17.27 -11.08 C:21 13.43 -9.23 C:39 14.64 -8.48 C:47 14.64 -12.88 C:200 9.59 -12.88 C:202 13.43 -13.62 C:161 12.08 -12.88 C:29 22.44 -8.97 C:36 17.71 -7.41 C:46 21.49 -7.87 C:56 17.27 -8.77 C:51 13.43 -10.65 C:34 14.64 -11.40 C:57 15.94 -10.65 C:40 12.08 -11.40 C:43 15.94 -9.23 30 1 -2 31 2 -2 32 3 -1 33 4 -2 5 14 1 6 27 1 7 27 1 28 8 -2 34 9 -1 35 10 -1 11 24 2 12 25 2 13 24 1 13 26 2 29 14 -1 15 18 1 15 24 1 16 17 1 16 28 1 17 29 1 18 34 1 19 20 1 19 30 1 20 33 1 21 22 1 21 31 1 22 35 1 23 25 1 23 32 1 25 26 1 26 34 1 27 29 1 28 30 1 30 35 1 31 32 1 31 34 1 32 33 1 33 35 1', 'C29H46O2', 426.341, 'C', 'np02_1857_12', 2024, '', '', '1', 1, NULL, NULL),
(9993, '', '8-Hydroxy-5-methyl-7-(3-methylbut-2-enyl)-9-(3-methyl-1-oxobutyl)-4,5-dihydropyrano[4,3,2-de]chromen-2-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:6004][C:6003]([CH3:6005])=[CH:6002][CH2:6001][c:6]1[c:7](O)[c:8]([C:8001](=O)[CH2:8002][CH:8003]([CH3:8004])[CH3:8005])[c:9]3o[c:2](=O)[cH:3][c:4]2[CH2:101][CH:102]([CH3:103])O[c:5]1[c:10]23', 'CC(C)=CCc1c(O)c(C(=O)CC(C)C)c3oc(=O)cc2CC(C)Oc1c23', '[CH3:26][C:132]([CH3:18])=[CH:121][CH2:21][c:113]1[c:167](O)[c:104]([C:206](=O)[CH2:53][CH:26]([CH3:23])[CH3:23])[c:155]3o[c:160](=O)[cH:106][c:149]2[CH2:35][CH:73]([CH3:21])O[c:157]1[c:100]23', '27 29 C:6004 10.68 -11.64 C:6005 11.87 -13.74 C:8004 14.31 -5.34 C:8005 16.74 -5.34 C:103 17.97 -15.85 O 17.97 -7.45 O 21.58 -9.55 O 14.31 -9.55 C:6002 13.10 -11.64 C:3 20.38 -11.64 C:6001 14.31 -12.34 C:8002 15.53 -7.45 C:101 19.17 -13.74 O 16.74 -13.74 O 19.17 -9.55 C:6003 11.87 -12.34 C:8001 16.74 -8.14 C:7 15.53 -10.24 C:4 19.17 -12.34 C:6 15.53 -11.64 C:5 16.74 -12.34 C:8 16.74 -9.55 C:2 20.38 -10.24 C:9 17.97 -10.24 C:10 17.97 -11.64 C:8003 15.53 -6.05 C:102 17.97 -14.45 1 16 1 2 16 1 3 26 1 4 26 1 5 27 1 6 17 2 7 23 2 8 18 1 9 11 1 9 16 2 10 19 2 10 23 1 11 20 1 12 17 1 12 26 1 13 19 1 13 27 1 14 21 1 14 27 1 15 23 1 15 24 1 17 22 1 18 20 1 18 22 2 19 25 1 20 21 2 21 25 1 22 24 1 24 25 2', '27 29 C 10.68 -11.64 C 11.87 -13.74 C 14.31 -5.34 C 16.74 -5.34 C 17.97 -15.85 O 17.97 -7.45 O 21.58 -9.55 O 14.31 -9.55 C 13.10 -11.64 C 20.38 -11.64 C 14.31 -12.34 C 15.53 -7.45 C 19.17 -13.74 O 16.74 -13.74 O 19.17 -9.55 C 11.87 -12.34 C 16.74 -8.14 C 15.53 -10.24 C 19.17 -12.34 C 15.53 -11.64 C 16.74 -12.34 C 16.74 -9.55 C 20.38 -10.24 C 17.97 -10.24 C 17.97 -11.64 C 15.53 -6.05 C 17.97 -14.45 1 16 1 2 16 1 3 26 1 4 26 1 5 27 1 6 17 2 7 23 2 8 18 1 9 11 1 9 16 2 10 19 2 10 23 1 11 20 1 12 17 1 12 26 1 13 19 1 13 27 1 14 21 1 14 27 1 15 23 1 15 24 1 17 22 1 18 20 1 18 22 2 19 25 1 20 21 2 21 25 1 22 24 1 24 25 2', '27 29 C:26 10.68 -11.64 C:18 11.87 -13.74 C:23 14.31 -5.34 C:23 16.74 -5.34 C:21 17.97 -15.85 O 17.97 -7.45 O 21.58 -9.55 O 14.31 -9.55 C:121 13.10 -11.64 C:106 20.38 -11.64 C:21 14.31 -12.34 C:53 15.53 -7.45 C:35 19.17 -13.74 O 16.74 -13.74 O 19.17 -9.55 C:132 11.87 -12.34 C:206 16.74 -8.14 C:167 15.53 -10.24 C:149 19.17 -12.34 C:113 15.53 -11.64 C:157 16.74 -12.34 C:104 16.74 -9.55 C:160 20.38 -10.24 C:155 17.97 -10.24 C:100 17.97 -11.64 C:26 15.53 -6.05 C:73 17.97 -14.45 1 16 1 2 16 1 3 26 1 4 26 1 5 27 1 6 17 2 7 23 2 8 18 1 9 11 1 9 16 2 10 19 2 10 23 1 11 20 1 12 17 1 12 26 1 13 19 1 13 27 1 14 21 1 14 27 1 15 23 1 15 24 1 17 22 1 18 20 1 18 22 2 19 25 1 20 21 2 21 25 1 22 24 1 24 25 2', 'C22H26O5', 370.232, 'C', 'ph67_924_1', 1808, '', '', '1', 28, NULL, NULL),
(9994, '', '8-Hydroxy-5-methyl-7-(3,7-dimethyl-octa-2,6-dienyl)-9-(3-methyl-1-oxobutyl)-4,5-dihydropyrano[4,3,2-de]chromen-2-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:6701][C:6007]([CH3:6008])=[CH:6006][CH2:6005][CH2:6004][C:6003]([CH3:6301])=[CH:6002][CH2:6001][c:6]1[c:7](O)[c:8]([C:8001](=O)[CH2:8002][CH:8003]([CH3:8004])[CH3:8005])[c:9]3o[c:2](=O)[cH:3][c:4]2[CH2:101][CH:102]([CH3:103])O[c:5]1[c:10]23', 'CC(C)=CCCC(C)=CCc1c(O)c(C(=O)CC(C)C)c3oc(=O)cc2CC(C)Oc1c23', '[CH3:18][C:131]([CH3:26])=[CH:124][CH2:27][CH2:40][C:136]([CH3:16])=[CH:121][CH2:21][c:113]1[c:167](O)[c:104]([C:206](=O)[CH2:53][CH:26]([CH3:23])[CH3:23])[c:155]3o[c:160](=O)[cH:106][c:149]2[CH2:35][CH:73]([CH3:21])O[c:157]1[c:100]23', '32 34 C:6701 9.44 -13.70 C:6008 8.23 -11.60 C:6301 14.28 -13.70 C:8004 16.71 -5.34 C:8005 19.15 -5.34 C:103 20.38 -15.85 O 20.38 -7.46 O 24.00 -9.55 O 16.71 -9.55 C:6006 10.65 -11.60 C:6002 15.51 -11.65 C:3 22.79 -11.65 C:6005 11.86 -12.31 C:6001 16.71 -12.31 C:6004 13.09 -11.60 C:8002 17.93 -7.46 C:101 21.58 -13.70 O 19.15 -13.70 O 21.58 -9.55 C:6007 9.44 -12.31 C:6003 14.28 -12.31 C:8001 19.15 -8.15 C:7 17.93 -10.24 C:4 21.58 -12.31 C:6 17.93 -11.60 C:5 19.15 -12.31 C:8 19.15 -9.55 C:2 22.79 -10.24 C:9 20.38 -10.24 C:10 20.38 -11.60 C:8003 17.93 -6.06 C:102 20.38 -14.45 1 20 1 2 20 1 3 21 1 4 31 1 5 31 1 6 32 1 7 22 2 8 28 2 9 23 1 10 13 1 10 20 2 11 14 1 11 21 2 12 24 2 12 28 1 13 15 1 14 25 1 15 21 1 16 22 1 16 31 1 17 24 1 17 32 1 18 26 1 18 32 1 19 28 1 19 29 1 22 27 1 23 25 1 23 27 2 24 30 1 25 26 2 26 30 1 27 29 1 29 30 2', '32 34 C 9.44 -13.70 C 8.23 -11.60 C 14.28 -13.70 C 16.71 -5.34 C 19.15 -5.34 C 20.38 -15.85 O 20.38 -7.46 O 24.00 -9.55 O 16.71 -9.55 C 10.65 -11.60 C 15.51 -11.65 C 22.79 -11.65 C 11.86 -12.31 C 16.71 -12.31 C 13.09 -11.60 C 17.93 -7.46 C 21.58 -13.70 O 19.15 -13.70 O 21.58 -9.55 C 9.44 -12.31 C 14.28 -12.31 C 19.15 -8.15 C 17.93 -10.24 C 21.58 -12.31 C 17.93 -11.60 C 19.15 -12.31 C 19.15 -9.55 C 22.79 -10.24 C 20.38 -10.24 C 20.38 -11.60 C 17.93 -6.06 C 20.38 -14.45 1 20 1 2 20 1 3 21 1 4 31 1 5 31 1 6 32 1 7 22 2 8 28 2 9 23 1 10 13 1 10 20 2 11 14 1 11 21 2 12 24 2 12 28 1 13 15 1 14 25 1 15 21 1 16 22 1 16 31 1 17 24 1 17 32 1 18 26 1 18 32 1 19 28 1 19 29 1 22 27 1 23 25 1 23 27 2 24 30 1 25 26 2 26 30 1 27 29 1 29 30 2', '32 34 C:18 9.44 -13.70 C:26 8.23 -11.60 C:16 14.28 -13.70 C:23 16.71 -5.34 C:23 19.15 -5.34 C:21 20.38 -15.85 O 20.38 -7.46 O 24.00 -9.55 O 16.71 -9.55 C:124 10.65 -11.60 C:121 15.51 -11.65 C:106 22.79 -11.65 C:27 11.86 -12.31 C:21 16.71 -12.31 C:40 13.09 -11.60 C:53 17.93 -7.46 C:35 21.58 -13.70 O 19.15 -13.70 O 21.58 -9.55 C:131 9.44 -12.31 C:136 14.28 -12.31 C:206 19.15 -8.15 C:167 17.93 -10.24 C:149 21.58 -12.31 C:113 17.93 -11.60 C:157 19.15 -12.31 C:104 19.15 -9.55 C:160 22.79 -10.24 C:155 20.38 -10.24 C:100 20.38 -11.60 C:26 17.93 -6.06 C:73 20.38 -14.45 1 20 1 2 20 1 3 21 1 4 31 1 5 31 1 6 32 1 7 22 2 8 28 2 9 23 1 10 13 1 10 20 2 11 14 1 11 21 2 12 24 2 12 28 1 13 15 1 14 25 1 15 21 1 16 22 1 16 31 1 17 24 1 17 32 1 18 26 1 18 32 1 19 28 1 19 29 1 22 27 1 23 25 1 23 27 2 24 30 1 25 26 2 26 30 1 27 29 1 29 30 2', 'C27H34O5', 438.286, 'C', 'ph67_924_2', 1808, '', '', '1', 28, NULL, NULL),
(9995, '', '8-Hydroxy-5-methyl-7-(3-methyl-but-2-enyl)-9-(2-methyl-1-oxobutyl)-4,5-dihydropyrano[4,3,2-de]chromen-2-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:8004][CH2:8003][C@H:8002]([CH3:8201])[C:8001](=O)[c:8]1[c:7](O)[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6301])[CH3:6004])[c:5]3O[CH:102]([CH3:103])[CH2:101][c:4]2[cH:3][c:2](=O)o[c:9]1[c:10]23', 'CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c3OC(C)Cc2cc(=O)oc1c23', '[CH3:12][CH2:27][C@H:47]([CH3:16])[C:210](=O)[c:104]1[c:168](O)[c:113]([CH2:21][CH:121]=[C:132]([CH3:18])[CH3:26])[c:157]3O[CH:73]([CH3:21])[CH2:35][c:149]2[cH:106][c:160](=O)o[c:154]1[c:100]23', '27 29 C:8004 14.30 -5.33 C:6301 11.85 -13.69 C:6004 10.66 -11.58 C:103 17.96 -15.84 C:8201 14.30 -8.10 O 17.96 -7.41 O 21.59 -9.53 O 14.30 -9.53 C:6002 13.10 -11.63 C:3 20.38 -11.63 C:8003 15.52 -6.01 C:6001 14.30 -12.29 C:101 19.16 -13.69 O 16.74 -13.69 O 19.16 -9.53 C:6003 11.85 -12.29 C:8001 16.74 -8.12 C:7 15.52 -10.22 C:4 19.16 -12.29 C:6 15.52 -11.58 C:5 16.74 -12.29 C:8 16.74 -9.53 C:2 20.38 -10.22 C:9 17.96 -10.22 C:10 17.96 -11.58 C:102 17.96 -14.44 C:8002 15.52 -7.41 1 11 1 2 16 1 3 16 1 4 26 1 27 5 -1 6 17 2 7 23 2 8 18 1 9 12 1 9 16 2 10 19 2 10 23 1 11 27 1 12 20 1 13 19 1 13 26 1 14 21 1 14 26 1 15 23 1 15 24 1 17 22 1 17 27 1 18 20 1 18 22 2 19 25 1 20 21 2 21 25 1 22 24 1 24 25 2', '27 29 C 14.30 -5.33 C 11.85 -13.69 C 10.66 -11.58 C 17.96 -15.84 C 14.30 -8.10 O 17.96 -7.41 O 21.59 -9.53 O 14.30 -9.53 C 13.10 -11.63 C 20.38 -11.63 C 15.52 -6.01 C 14.30 -12.29 C 19.16 -13.69 O 16.74 -13.69 O 19.16 -9.53 C 11.85 -12.29 C 16.74 -8.12 C 15.52 -10.22 C 19.16 -12.29 C 15.52 -11.58 C 16.74 -12.29 C 16.74 -9.53 C 20.38 -10.22 C 17.96 -10.22 C 17.96 -11.58 C 17.96 -14.44 C 15.52 -7.41 1 11 1 2 16 1 3 16 1 4 26 1 27 5 -1 6 17 2 7 23 2 8 18 1 9 12 1 9 16 2 10 19 2 10 23 1 11 27 1 12 20 1 13 19 1 13 26 1 14 21 1 14 26 1 15 23 1 15 24 1 17 22 1 17 27 1 18 20 1 18 22 2 19 25 1 20 21 2 21 25 1 22 24 1 24 25 2', '27 29 C:12 14.30 -5.33 C:18 11.85 -13.69 C:26 10.66 -11.58 C:21 17.96 -15.84 C:16 14.30 -8.10 O 17.96 -7.41 O 21.59 -9.53 O 14.30 -9.53 C:121 13.10 -11.63 C:106 20.38 -11.63 C:27 15.52 -6.01 C:21 14.30 -12.29 C:35 19.16 -13.69 O 16.74 -13.69 O 19.16 -9.53 C:132 11.85 -12.29 C:210 16.74 -8.12 C:168 15.52 -10.22 C:149 19.16 -12.29 C:113 15.52 -11.58 C:157 16.74 -12.29 C:104 16.74 -9.53 C:160 20.38 -10.22 C:154 17.96 -10.22 C:100 17.96 -11.58 C:73 17.96 -14.44 C:47 15.52 -7.41 1 11 1 2 16 1 3 16 1 4 26 1 27 5 -1 6 17 2 7 23 2 8 18 1 9 12 1 9 16 2 10 19 2 10 23 1 11 27 1 12 20 1 13 19 1 13 26 1 14 21 1 14 26 1 15 23 1 15 24 1 17 22 1 17 27 1 18 20 1 18 22 2 19 25 1 20 21 2 21 25 1 22 24 1 24 25 2', 'C22H26O5', 370.232, 'C', 'ph67_924_3a', 1808, '', '', '1', 28, NULL, NULL),
(9996, '', '8-Hydroxy-5-methyl-7-(3-methyl-but-2-enyl)-9-(2-methyl-1-oxobutyl)-4,5-dihydropyrano[4,3,2-de]chromen-2-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:8004][CH2:8003][C@@H:8002]([CH3:8201])[C:8001](=O)[c:8]1[c:7](O)[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6301])[CH3:6004])[c:5]3O[CH:102]([CH3:103])[CH2:101][c:4]2[cH:3][c:2](=O)o[c:9]1[c:10]23', 'CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)C)c3OC(C)Cc2cc(=O)oc1c23', '[CH3:12][CH2:27][C@@H:47]([CH3:16])[C:210](=O)[c:104]1[c:168](O)[c:113]([CH2:21][CH:121]=[C:132]([CH3:18])[CH3:26])[c:157]3O[CH:73]([CH3:21])[CH2:35][c:149]2[cH:106][c:160](=O)o[c:154]1[c:100]23', '27 29 C:8004 14.30 -5.33 C:6301 11.85 -13.69 C:6004 10.66 -11.58 C:103 17.97 -15.85 C:8201 14.30 -8.10 O 17.97 -7.41 O 21.60 -9.53 O 14.30 -9.53 C:6002 13.10 -11.63 C:3 20.39 -11.63 C:8003 15.52 -6.01 C:6001 14.30 -12.29 C:101 19.17 -13.69 O 16.75 -13.69 O 19.17 -9.53 C:6003 11.85 -12.29 C:8001 16.75 -8.10 C:7 15.52 -10.22 C:4 19.17 -12.29 C:6 15.52 -11.58 C:5 16.75 -12.29 C:8 16.75 -9.53 C:2 20.39 -10.22 C:9 17.97 -10.22 C:10 17.97 -11.58 C:102 17.97 -14.44 C:8002 15.52 -7.41 1 11 1 2 16 1 3 16 1 4 26 1 27 5 -2 6 17 2 7 23 2 8 18 1 9 12 1 9 16 2 10 19 2 10 23 1 11 27 1 12 20 1 13 19 1 13 26 1 14 21 1 14 26 1 15 23 1 15 24 1 17 22 1 17 27 1 18 20 1 18 22 2 19 25 1 20 21 2 21 25 1 22 24 1 24 25 2', '27 29 C 14.30 -5.33 C 11.85 -13.69 C 10.66 -11.58 C 17.97 -15.85 C 14.30 -8.10 O 17.97 -7.41 O 21.60 -9.53 O 14.30 -9.53 C 13.10 -11.63 C 20.39 -11.63 C 15.52 -6.01 C 14.30 -12.29 C 19.17 -13.69 O 16.75 -13.69 O 19.17 -9.53 C 11.85 -12.29 C 16.75 -8.10 C 15.52 -10.22 C 19.17 -12.29 C 15.52 -11.58 C 16.75 -12.29 C 16.75 -9.53 C 20.39 -10.22 C 17.97 -10.22 C 17.97 -11.58 C 17.97 -14.44 C 15.52 -7.41 1 11 1 2 16 1 3 16 1 4 26 1 27 5 -2 6 17 2 7 23 2 8 18 1 9 12 1 9 16 2 10 19 2 10 23 1 11 27 1 12 20 1 13 19 1 13 26 1 14 21 1 14 26 1 15 23 1 15 24 1 17 22 1 17 27 1 18 20 1 18 22 2 19 25 1 20 21 2 21 25 1 22 24 1 24 25 2', '27 29 C:12 14.30 -5.33 C:18 11.85 -13.69 C:26 10.66 -11.58 C:21 17.97 -15.85 C:16 14.30 -8.10 O 17.97 -7.41 O 21.60 -9.53 O 14.30 -9.53 C:121 13.10 -11.63 C:106 20.39 -11.63 C:27 15.52 -6.01 C:21 14.30 -12.29 C:35 19.17 -13.69 O 16.75 -13.69 O 19.17 -9.53 C:132 11.85 -12.29 C:210 16.75 -8.10 C:168 15.52 -10.22 C:149 19.17 -12.29 C:113 15.52 -11.58 C:157 16.75 -12.29 C:104 16.75 -9.53 C:160 20.39 -10.22 C:154 17.97 -10.22 C:100 17.97 -11.58 C:73 17.97 -14.44 C:47 15.52 -7.41 1 11 1 2 16 1 3 16 1 4 26 1 27 5 -2 6 17 2 7 23 2 8 18 1 9 12 1 9 16 2 10 19 2 10 23 1 11 27 1 12 20 1 13 19 1 13 26 1 14 21 1 14 26 1 15 23 1 15 24 1 17 22 1 17 27 1 18 20 1 18 22 2 19 25 1 20 21 2 21 25 1 22 24 1 24 25 2', 'C22H26O5', 370.232, 'C', 'ph67_924_3b', 1808, '', '', '1', 28, NULL, NULL),
(9997, '', '8-Hydroxy-5-methyl-7-(3,7-dimethyl-octa-2,6-dienyl)-9-(2-methyl-1-oxobutyl)-4,5-dihydropyrano[4,3,2-de]chromen-2-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:8004][CH2:8003][C@H:8002]([CH3:8201])[C:8001](=O)[c:8]1[c:7](O)[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6301])[CH2:6004][CH2:6005][CH:6006]=[C:6007]([CH3:6008])[CH3:6701])[c:5]3O[CH:102]([CH3:103])[CH2:101][c:4]2[cH:3][c:2](=O)o[c:9]1[c:10]23', 'CC[C@H](C)C(=O)c1c(O)c(CC=C(C)CCC=C(C)C)c3OC(C)Cc2cc(=O)oc1c23', '[CH3:12][CH2:27][C@H:47]([CH3:16])[C:210](=O)[c:104]1[c:168](O)[c:113]([CH2:21][CH:121]=[C:136]([CH3:16])[CH2:40][CH2:27][CH:124]=[C:131]([CH3:26])[CH3:18])[c:157]3O[CH:73]([CH3:21])[CH2:35][c:149]2[cH:106][c:160](=O)o[c:154]1[c:100]23', '32 34 C:8004 16.73 -5.34 C:6008 8.25 -11.62 C:6701 9.46 -13.72 C:6301 14.30 -13.72 C:103 20.40 -15.87 C:8201 16.73 -8.18 O 20.40 -7.47 O 24.02 -9.57 O 16.73 -9.57 C:6006 10.67 -11.62 C:6002 15.53 -11.67 C:3 22.81 -11.67 C:8003 17.95 -6.06 C:6005 11.88 -12.33 C:6001 16.73 -12.33 C:6004 13.11 -11.62 C:101 21.60 -13.72 O 19.17 -13.72 O 21.60 -9.57 C:6007 9.46 -12.33 C:6003 14.30 -12.33 C:8001 19.17 -8.17 C:7 17.95 -10.26 C:4 21.60 -12.33 C:6 17.95 -11.62 C:5 19.17 -12.33 C:8 19.17 -9.57 C:2 22.81 -10.26 C:9 20.40 -10.26 C:10 20.40 -11.62 C:102 20.40 -14.47 C:8002 17.95 -7.47 1 13 1 2 20 1 3 20 1 4 21 1 5 31 1 32 6 -1 7 22 2 8 28 2 9 23 1 10 14 1 10 20 2 11 15 1 11 21 2 12 24 2 12 28 1 13 32 1 14 16 1 15 25 1 16 21 1 17 24 1 17 31 1 18 26 1 18 31 1 19 28 1 19 29 1 22 27 1 22 32 1 23 25 1 23 27 2 24 30 1 25 26 2 26 30 1 27 29 1 29 30 2', '32 34 C 16.73 -5.34 C 8.25 -11.62 C 9.46 -13.72 C 14.30 -13.72 C 20.40 -15.87 C 16.73 -8.18 O 20.40 -7.47 O 24.02 -9.57 O 16.73 -9.57 C 10.67 -11.62 C 15.53 -11.67 C 22.81 -11.67 C 17.95 -6.06 C 11.88 -12.33 C 16.73 -12.33 C 13.11 -11.62 C 21.60 -13.72 O 19.17 -13.72 O 21.60 -9.57 C 9.46 -12.33 C 14.30 -12.33 C 19.17 -8.17 C 17.95 -10.26 C 21.60 -12.33 C 17.95 -11.62 C 19.17 -12.33 C 19.17 -9.57 C 22.81 -10.26 C 20.40 -10.26 C 20.40 -11.62 C 20.40 -14.47 C 17.95 -7.47 1 13 1 2 20 1 3 20 1 4 21 1 5 31 1 32 6 -1 7 22 2 8 28 2 9 23 1 10 14 1 10 20 2 11 15 1 11 21 2 12 24 2 12 28 1 13 32 1 14 16 1 15 25 1 16 21 1 17 24 1 17 31 1 18 26 1 18 31 1 19 28 1 19 29 1 22 27 1 22 32 1 23 25 1 23 27 2 24 30 1 25 26 2 26 30 1 27 29 1 29 30 2', '32 34 C:12 16.73 -5.34 C:26 8.25 -11.62 C:18 9.46 -13.72 C:16 14.30 -13.72 C:21 20.40 -15.87 C:16 16.73 -8.18 O 20.40 -7.47 O 24.02 -9.57 O 16.73 -9.57 C:124 10.67 -11.62 C:121 15.53 -11.67 C:106 22.81 -11.67 C:27 17.95 -6.06 C:27 11.88 -12.33 C:21 16.73 -12.33 C:40 13.11 -11.62 C:35 21.60 -13.72 O 19.17 -13.72 O 21.60 -9.57 C:131 9.46 -12.33 C:136 14.30 -12.33 C:210 19.17 -8.17 C:168 17.95 -10.26 C:149 21.60 -12.33 C:113 17.95 -11.62 C:157 19.17 -12.33 C:104 19.17 -9.57 C:160 22.81 -10.26 C:154 20.40 -10.26 C:100 20.40 -11.62 C:73 20.40 -14.47 C:47 17.95 -7.47 1 13 1 2 20 1 3 20 1 4 21 1 5 31 1 32 6 -1 7 22 2 8 28 2 9 23 1 10 14 1 10 20 2 11 15 1 11 21 2 12 24 2 12 28 1 13 32 1 14 16 1 15 25 1 16 21 1 17 24 1 17 31 1 18 26 1 18 31 1 19 28 1 19 29 1 22 27 1 22 32 1 23 25 1 23 27 2 24 30 1 25 26 2 26 30 1 27 29 1 29 30 2', 'C27H34O5', 438.286, 'C', 'ph67_924_4a', 1808, '', '', '1', 28, NULL, NULL),
(9998, '', '8-Hydroxy-5-methyl-7-(3,7-dimethyl-octa-2,6-dienyl)-9-(2-methyl-1-oxobutyl)-4,5-dihydropyrano[4,3,2-de]chromen-2-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:8004][CH2:8003][C@@H:8002]([CH3:8201])[C:8001](=O)[c:8]1[c:7](O)[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6301])[CH2:6004][CH2:6005][CH:6006]=[C:6007]([CH3:6701])[CH3:6008])[c:5]3O[CH:102]([CH3:103])[CH2:101][c:4]2[cH:3][c:2](=O)o[c:9]1[c:10]23', 'CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)CCC=C(C)C)c3OC(C)Cc2cc(=O)oc1c23', '[CH3:12][CH2:27][C@@H:47]([CH3:16])[C:210](=O)[c:104]1[c:168](O)[c:113]([CH2:21][CH:121]=[C:136]([CH3:16])[CH2:40][CH2:27][CH:124]=[C:131]([CH3:18])[CH3:26])[c:157]3O[CH:73]([CH3:21])[CH2:35][c:149]2[cH:106][c:160](=O)o[c:154]1[c:100]23', '32 34 C:8004 16.74 -5.34 C:6701 9.46 -13.72 C:6008 8.25 -11.62 C:6301 14.30 -13.72 C:103 20.41 -15.87 C:8201 16.74 -8.18 O 20.41 -7.47 O 24.03 -9.57 O 16.74 -9.57 C:6006 10.67 -11.62 C:6002 15.53 -11.67 C:3 22.82 -11.67 C:8003 17.96 -6.06 C:6005 11.88 -12.33 C:6001 16.74 -12.33 C:6004 13.11 -11.62 C:101 21.61 -13.72 O 19.18 -13.72 O 21.61 -9.57 C:6007 9.46 -12.33 C:6003 14.30 -12.33 C:8001 19.18 -8.18 C:7 17.96 -10.26 C:4 21.61 -12.33 C:6 17.96 -11.62 C:5 19.18 -12.33 C:8 19.18 -9.57 C:2 22.82 -10.26 C:9 20.41 -10.26 C:10 20.41 -11.62 C:102 20.41 -14.47 C:8002 17.96 -7.47 1 13 1 2 20 1 3 20 1 4 21 1 5 31 1 32 6 -2 7 22 2 8 28 2 9 23 1 10 14 1 10 20 2 11 15 1 11 21 2 12 24 2 12 28 1 13 32 1 14 16 1 15 25 1 16 21 1 17 24 1 17 31 1 18 26 1 18 31 1 19 28 1 19 29 1 22 27 1 22 32 1 23 25 1 23 27 2 24 30 1 25 26 2 26 30 1 27 29 1 29 30 2', '32 34 C 16.74 -5.34 C 9.46 -13.72 C 8.25 -11.62 C 14.30 -13.72 C 20.41 -15.87 C 16.74 -8.18 O 20.41 -7.47 O 24.03 -9.57 O 16.74 -9.57 C 10.67 -11.62 C 15.53 -11.67 C 22.82 -11.67 C 17.96 -6.06 C 11.88 -12.33 C 16.74 -12.33 C 13.11 -11.62 C 21.61 -13.72 O 19.18 -13.72 O 21.61 -9.57 C 9.46 -12.33 C 14.30 -12.33 C 19.18 -8.18 C 17.96 -10.26 C 21.61 -12.33 C 17.96 -11.62 C 19.18 -12.33 C 19.18 -9.57 C 22.82 -10.26 C 20.41 -10.26 C 20.41 -11.62 C 20.41 -14.47 C 17.96 -7.47 1 13 1 2 20 1 3 20 1 4 21 1 5 31 1 32 6 -2 7 22 2 8 28 2 9 23 1 10 14 1 10 20 2 11 15 1 11 21 2 12 24 2 12 28 1 13 32 1 14 16 1 15 25 1 16 21 1 17 24 1 17 31 1 18 26 1 18 31 1 19 28 1 19 29 1 22 27 1 22 32 1 23 25 1 23 27 2 24 30 1 25 26 2 26 30 1 27 29 1 29 30 2', '32 34 C:12 16.74 -5.34 C:18 9.46 -13.72 C:26 8.25 -11.62 C:16 14.30 -13.72 C:21 20.41 -15.87 C:16 16.74 -8.18 O 20.41 -7.47 O 24.03 -9.57 O 16.74 -9.57 C:124 10.67 -11.62 C:121 15.53 -11.67 C:106 22.82 -11.67 C:27 17.96 -6.06 C:27 11.88 -12.33 C:21 16.74 -12.33 C:40 13.11 -11.62 C:35 21.61 -13.72 O 19.18 -13.72 O 21.61 -9.57 C:131 9.46 -12.33 C:136 14.30 -12.33 C:210 19.18 -8.18 C:168 17.96 -10.26 C:149 21.61 -12.33 C:113 17.96 -11.62 C:157 19.18 -12.33 C:104 19.18 -9.57 C:160 22.82 -10.26 C:154 20.41 -10.26 C:100 20.41 -11.62 C:73 20.41 -14.47 C:47 17.96 -7.47 1 13 1 2 20 1 3 20 1 4 21 1 5 31 1 32 6 -2 7 22 2 8 28 2 9 23 1 10 14 1 10 20 2 11 15 1 11 21 2 12 24 2 12 28 1 13 32 1 14 16 1 15 25 1 16 21 1 17 24 1 17 31 1 18 26 1 18 31 1 19 28 1 19 29 1 22 27 1 22 32 1 23 25 1 23 27 2 24 30 1 25 26 2 26 30 1 27 29 1 29 30 2', 'C27H34O5', 438.286, 'C', 'ph67_924_4b', 1808, '', '', '1', 28, 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
(9999, 'Mammea B/AA Cyclo D', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]2[cH:3][c:2](=O)o[c:9]3[c:8]1[CH:8001]=[CH:8002][C:8003]([CH3:8004])([CH3:8005])O[c:7]1[c:6]([C:6001](=O)[CH2:6002][CH:6003]([CH3:6005])[CH3:6004])[c:5](O)[c:10]23', 'CCCc2cc(=O)oc3c1C=CC(C)(C)Oc1c(C(=O)CC(C)C)c(O)c23', '[CH3:14][CH2:23][CH2:38][c:159]2[cH:110][c:160](=O)o[c:155]3[c:102]1[CH:116]=[CH:126][C:80]([CH3:28])([CH3:28])O[c:157]1[c:107]([C:207](=O)[CH2:54][CH:25]([CH3:23])[CH3:23])[c:165](O)[c:103]23', '27 29 C:103 20.38 -15.09 C:6005 11.90 -13.01 C:6004 10.69 -10.92 C:8004 12.97 -7.75 C:8005 13.97 -6.05 O 14.33 -13.01 O 21.58 -8.80 O 16.74 -13.01 C:8001 16.74 -7.40 C:8002 15.53 -6.70 C:3 20.38 -10.92 C:102 20.38 -13.69 C:101 19.17 -13.01 C:6002 13.10 -10.92 O 14.33 -8.80 O 19.17 -8.80 C:6001 14.33 -11.62 C:4 19.17 -11.62 C:5 16.74 -11.62 C:8 16.74 -8.80 C:7 15.53 -9.50 C:6 15.53 -10.92 C:2 20.38 -9.50 C:9 17.96 -9.50 C:10 17.96 -10.92 C:6003 11.90 -11.62 C:8003 14.33 -7.40 1 12 1 2 26 1 3 26 1 4 27 1 5 27 1 6 17 2 7 23 2 8 19 1 9 10 2 9 20 1 10 27 1 11 18 2 11 23 1 12 13 1 13 18 1 14 17 1 14 26 1 15 21 1 15 27 1 16 23 1 16 24 1 17 22 1 18 25 1 19 22 2 19 25 1 20 21 2 20 24 1 21 22 1 24 25 2', '27 29 C 20.38 -15.09 C 11.90 -13.01 C 10.69 -10.92 C 12.97 -7.75 C 13.97 -6.05 O 14.33 -13.01 O 21.58 -8.80 O 16.74 -13.01 C 16.74 -7.40 C 15.53 -6.70 C 20.38 -10.92 C 20.38 -13.69 C 19.17 -13.01 C 13.10 -10.92 O 14.33 -8.80 O 19.17 -8.80 C 14.33 -11.62 C 19.17 -11.62 C 16.74 -11.62 C 16.74 -8.80 C 15.53 -9.50 C 15.53 -10.92 C 20.38 -9.50 C 17.96 -9.50 C 17.96 -10.92 C 11.90 -11.62 C 14.33 -7.40 1 12 1 2 26 1 3 26 1 4 27 1 5 27 1 6 17 2 7 23 2 8 19 1 9 10 2 9 20 1 10 27 1 11 18 2 11 23 1 12 13 1 13 18 1 14 17 1 14 26 1 15 21 1 15 27 1 16 23 1 16 24 1 17 22 1 18 25 1 19 22 2 19 25 1 20 21 2 20 24 1 21 22 1 24 25 2', '27 29 C:14 20.38 -15.09 C:23 11.90 -13.01 C:23 10.69 -10.92 C:28 12.97 -7.75 C:28 13.97 -6.05 O 14.33 -13.01 O 21.58 -8.80 O 16.74 -13.01 C:116 16.74 -7.40 C:126 15.53 -6.70 C:110 20.38 -10.92 C:23 20.38 -13.69 C:38 19.17 -13.01 C:54 13.10 -10.92 O 14.33 -8.80 O 19.17 -8.80 C:207 14.33 -11.62 C:159 19.17 -11.62 C:165 16.74 -11.62 C:102 16.74 -8.80 C:157 15.53 -9.50 C:107 15.53 -10.92 C:160 20.38 -9.50 C:155 17.96 -9.50 C:103 17.96 -10.92 C:25 11.90 -11.62 C:80 14.33 -7.40 1 12 1 2 26 1 3 26 1 4 27 1 5 27 1 6 17 2 7 23 2 8 19 1 9 10 2 9 20 1 10 27 1 11 18 2 11 23 1 12 13 1 13 18 1 14 17 1 14 26 1 15 21 1 15 27 1 16 23 1 16 24 1 17 22 1 18 25 1 19 22 2 19 25 1 20 21 2 20 24 1 21 22 1 24 25 2', 'C22H26O5', 370.232, 'C', 'bse09_921_1', 1664, '', '', '1', 28, NULL, NULL),
(10000, 'Mammea B/BB Cyclo F', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]2[cH:3][c:2](=O)o[c:9]3[c:8]([C:8001](=O)[CH:8002]([CH3:8201])[CH2:8003][CH3:8004])[c:7](O)[c:6]1[CH2:6001][CH:6002]([C:6003]([CH3:6005])([CH3:6004])O)O[c:5]1[c:10]23', 'CCCc2cc(=O)oc3c(C(=O)C(C)CC)c(O)c1CC(C(C)(C)O)Oc1c23', '[CH3:14][CH2:23][CH2:38][c:162]2[cH:109][c:160](=O)o[c:157]3[c:105]([C:210](=O)[CH:47]([CH3:17])[CH2:27][CH3:12])[c:163](O)[c:110]1[CH2:27][CH:93]([C:71]([CH3:25])([CH3:26])O)O[c:163]1[c:99]23', '28 30 C:103 19.22 -15.61 C:8004 18.01 -5.10 C:8201 18.01 -7.92 C:6005 11.78 -14.85 C:6004 13.90 -16.05 O 14.35 -7.21 O 20.43 -9.32 O 13.18 -9.33 O 12.48 -16.05 C:3 19.22 -11.41 C:102 19.22 -14.21 C:8003 16.80 -5.82 C:101 18.01 -13.48 C:6001 13.31 -12.35 O 15.29 -13.48 O 18.01 -9.32 C:8001 15.58 -7.92 C:4 18.01 -12.11 C:7 14.35 -10.00 C:6 14.35 -11.41 C:5 15.58 -12.11 C:8 15.58 -9.32 C:2 19.22 -10.00 C:9 16.80 -10.00 C:10 16.80 -11.41 C:8002 16.80 -7.21 C:6002 13.90 -13.63 C:6003 13.18 -14.85 1 11 1 2 12 1 3 26 1 4 28 1 5 28 1 6 17 2 7 23 2 8 19 1 9 28 1 10 18 2 10 23 1 11 13 1 12 26 1 13 18 1 14 20 1 14 27 1 15 21 1 15 27 1 16 23 1 16 24 1 17 22 1 17 26 1 18 25 1 19 20 1 19 22 2 20 21 2 21 25 1 22 24 1 24 25 2 27 28 1', '28 30 C 19.22 -15.61 C 18.01 -5.10 C 18.01 -7.92 C 11.78 -14.85 C 13.90 -16.05 O 14.35 -7.21 O 20.43 -9.32 O 13.18 -9.33 O 12.48 -16.05 C 19.22 -11.41 C 19.22 -14.21 C 16.80 -5.82 C 18.01 -13.48 C 13.31 -12.35 O 15.29 -13.48 O 18.01 -9.32 C 15.58 -7.92 C 18.01 -12.11 C 14.35 -10.00 C 14.35 -11.41 C 15.58 -12.11 C 15.58 -9.32 C 19.22 -10.00 C 16.80 -10.00 C 16.80 -11.41 C 16.80 -7.21 C 13.90 -13.63 C 13.18 -14.85 1 11 1 2 12 1 3 26 1 4 28 1 5 28 1 6 17 2 7 23 2 8 19 1 9 28 1 10 18 2 10 23 1 11 13 1 12 26 1 13 18 1 14 20 1 14 27 1 15 21 1 15 27 1 16 23 1 16 24 1 17 22 1 17 26 1 18 25 1 19 20 1 19 22 2 20 21 2 21 25 1 22 24 1 24 25 2 27 28 1', '28 30 C:14 19.22 -15.61 C:12 18.01 -5.10 C:17 18.01 -7.92 C:25 11.78 -14.85 C:26 13.90 -16.05 O 14.35 -7.21 O 20.43 -9.32 O 13.18 -9.33 O 12.48 -16.05 C:109 19.22 -11.41 C:23 19.22 -14.21 C:27 16.80 -5.82 C:38 18.01 -13.48 C:27 13.31 -12.35 O 15.29 -13.48 O 18.01 -9.32 C:210 15.58 -7.92 C:162 18.01 -12.11 C:163 14.35 -10.00 C:110 14.35 -11.41 C:163 15.58 -12.11 C:105 15.58 -9.32 C:160 19.22 -10.00 C:157 16.80 -10.00 C:99 16.80 -11.41 C:47 16.80 -7.21 C:93 13.90 -13.63 C:71 13.18 -14.85 1 11 1 2 12 1 3 26 1 4 28 1 5 28 1 6 17 2 7 23 2 8 19 1 9 28 1 10 18 2 10 23 1 11 13 1 12 26 1 13 18 1 14 20 1 14 27 1 15 21 1 15 27 1 16 23 1 16 24 1 17 22 1 17 26 1 18 25 1 19 20 1 19 22 2 20 21 2 21 25 1 22 24 1 24 25 2 27 28 1', 'C22H28O6', 388.232, 'C', 'bse09_921_6', 1664, '', '', '1', 28, NULL, NULL),
(10001, 'Mammea E/BA cyclo D', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH:101](O[C:101001]([CH3:101002])=O)[c:4]2[cH:3][c:2](=O)o[c:9]3[c:8]([C:8001](=O)[CH2:8002][CH:8003]([CH3:8004])[CH3:8005])[c:7](O)[c:6]1[CH:6001]=[CH:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]1[c:10]23', 'CCC(OC(C)=O)c2cc(=O)oc3c(C(=O)CC(C)C)c(O)c1C=CC(C)(C)Oc1c23', '[CH3:10][CH2:29][CH:73](O[C:170]([CH3:21])=O)[c:157]2[cH:107][c:159](=O)o[c:157]3[c:105]([C:206](=O)[CH2:54][CH:26]([CH3:23])[CH3:23])[c:163](O)[c:107]1[CH:116]=[CH:127][C:80]([CH3:29])([CH3:28])O[c:156]1[c:101]23', '31 33 C:103 16.11 -15.53 C:101002 19.74 -16.21 C:8004 12.48 -5.00 C:8005 14.90 -5.00 C:6004 12.70 -15.10 C:6005 14.68 -15.10 O 17.31 -16.21 O 16.11 -7.10 O 19.74 -9.21 O 12.48 -9.21 C:6001 12.48 -12.02 C:6002 12.48 -13.42 C:3 18.53 -11.31 C:102 16.11 -14.11 C:8002 13.69 -7.10 O 18.53 -14.11 O 14.90 -13.42 O 17.31 -9.21 C:101001 18.53 -15.53 C:8001 14.90 -7.80 C:7 13.69 -9.91 C:6 13.69 -11.31 C:4 17.31 -12.02 C:5 14.90 -12.02 C:8 14.90 -9.21 C:2 18.53 -9.91 C:9 16.11 -9.91 C:10 16.11 -11.31 C:8003 13.69 -5.70 C:101 17.31 -13.42 C:6003 13.69 -14.11 1 14 1 2 19 1 3 29 1 4 29 1 5 31 1 6 31 1 7 19 2 8 20 2 9 26 2 10 21 1 11 12 2 11 22 1 12 31 1 13 23 2 13 26 1 14 30 1 15 20 1 15 29 1 16 19 1 16 30 1 17 24 1 17 31 1 18 26 1 18 27 1 20 25 1 21 22 1 21 25 2 22 24 2 23 28 1 23 30 1 24 28 1 25 27 1 27 28 2', '31 33 C 16.11 -15.53 C 19.74 -16.21 C 12.48 -5.00 C 14.90 -5.00 C 12.70 -15.10 C 14.68 -15.10 O 17.31 -16.21 O 16.11 -7.10 O 19.74 -9.21 O 12.48 -9.21 C 12.48 -12.02 C 12.48 -13.42 C 18.53 -11.31 C 16.11 -14.11 C 13.69 -7.10 O 18.53 -14.11 O 14.90 -13.42 O 17.31 -9.21 C 18.53 -15.53 C 14.90 -7.80 C 13.69 -9.91 C 13.69 -11.31 C 17.31 -12.02 C 14.90 -12.02 C 14.90 -9.21 C 18.53 -9.91 C 16.11 -9.91 C 16.11 -11.31 C 13.69 -5.70 C 17.31 -13.42 C 13.69 -14.11 1 14 1 2 19 1 3 29 1 4 29 1 5 31 1 6 31 1 7 19 2 8 20 2 9 26 2 10 21 1 11 12 2 11 22 1 12 31 1 13 23 2 13 26 1 14 30 1 15 20 1 15 29 1 16 19 1 16 30 1 17 24 1 17 31 1 18 26 1 18 27 1 20 25 1 21 22 1 21 25 2 22 24 2 23 28 1 23 30 1 24 28 1 25 27 1 27 28 2', '31 33 C:10 16.11 -15.53 C:21 19.74 -16.21 C:23 12.48 -5.00 C:23 14.90 -5.00 C:29 12.70 -15.10 C:28 14.68 -15.10 O 17.31 -16.21 O 16.11 -7.10 O 19.74 -9.21 O 12.48 -9.21 C:116 12.48 -12.02 C:127 12.48 -13.42 C:107 18.53 -11.31 C:29 16.11 -14.11 C:54 13.69 -7.10 O 18.53 -14.11 O 14.90 -13.42 O 17.31 -9.21 C:170 18.53 -15.53 C:206 14.90 -7.80 C:163 13.69 -9.91 C:107 13.69 -11.31 C:157 17.31 -12.02 C:156 14.90 -12.02 C:105 14.90 -9.21 C:159 18.53 -9.91 C:157 16.11 -9.91 C:101 16.11 -11.31 C:26 13.69 -5.70 C:73 17.31 -13.42 C:80 13.69 -14.11 1 14 1 2 19 1 3 29 1 4 29 1 5 31 1 6 31 1 7 19 2 8 20 2 9 26 2 10 21 1 11 12 2 11 22 1 12 31 1 13 23 2 13 26 1 14 30 1 15 20 1 15 29 1 16 19 1 16 30 1 17 24 1 17 31 1 18 26 1 18 27 1 20 25 1 21 22 1 21 25 2 22 24 2 23 28 1 23 30 1 24 28 1 25 27 1 27 28 2', 'C24H28O7', 428.253, 'C', 'np02_757_1', 1421, '', '', '1', 28, NULL, NULL),
(10002, 'Mammea E/BC cyclo D', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:8004][CH2:8003][CH2:8002][C:8001](=O)[c:8]2[c:7](O)[c:6]1[CH:6001]=[CH:6002][C:6003]([CH3:6005])([CH3:6004])O[c:5]1[c:10]3[c:4]([CH:101]([CH2:102][CH3:103])O[C:101001]([CH3:101002])=O)[cH:3][c:2](=O)o[c:9]23', 'CCCC(=O)c2c(O)c1C=CC(C)(C)Oc1c3c(C(CC)OC(C)=O)cc(=O)oc23', '[CH3:14][CH2:18][CH2:47][C:206](=O)[c:105]2[c:163](O)[c:107]1[CH:116]=[CH:127][C:80]([CH3:28])([CH3:29])O[c:156]1[c:101]3[c:157]([CH:73]([CH2:29][CH3:10])O[C:170]([CH3:21])=O)[cH:107][c:159](=O)o[c:157]23', '30 32 C:8004 12.48 -5.00 C:103 16.11 -15.53 C:101002 19.74 -16.21 C:6005 14.68 -15.10 C:6004 12.70 -15.10 O 17.31 -16.21 O 16.11 -7.10 O 19.74 -9.21 O 12.48 -9.21 C:6001 12.48 -12.02 C:6002 12.48 -13.42 C:3 18.53 -11.31 C:8003 13.69 -5.70 C:102 16.11 -14.11 C:8002 13.69 -7.10 O 18.53 -14.11 O 14.90 -13.42 O 17.31 -9.21 C:101001 18.53 -15.53 C:8001 14.90 -7.80 C:7 13.69 -9.91 C:6 13.69 -11.31 C:4 17.31 -12.02 C:5 14.90 -12.02 C:8 14.90 -9.21 C:2 18.53 -9.91 C:9 16.11 -9.91 C:10 16.11 -11.31 C:101 17.31 -13.42 C:6003 13.69 -14.11 1 13 1 2 14 1 3 19 1 4 30 1 5 30 1 6 19 2 7 20 2 8 26 2 9 21 1 10 11 2 10 22 1 11 30 1 12 23 2 12 26 1 13 15 1 14 29 1 15 20 1 16 19 1 16 29 1 17 24 1 17 30 1 18 26 1 18 27 1 20 25 1 21 22 1 21 25 2 22 24 2 23 28 1 23 29 1 24 28 1 25 27 1 27 28 2', '30 32 C 12.48 -5.00 C 16.11 -15.53 C 19.74 -16.21 C 14.68 -15.10 C 12.70 -15.10 O 17.31 -16.21 O 16.11 -7.10 O 19.74 -9.21 O 12.48 -9.21 C 12.48 -12.02 C 12.48 -13.42 C 18.53 -11.31 C 13.69 -5.70 C 16.11 -14.11 C 13.69 -7.10 O 18.53 -14.11 O 14.90 -13.42 O 17.31 -9.21 C 18.53 -15.53 C 14.90 -7.80 C 13.69 -9.91 C 13.69 -11.31 C 17.31 -12.02 C 14.90 -12.02 C 14.90 -9.21 C 18.53 -9.91 C 16.11 -9.91 C 16.11 -11.31 C 17.31 -13.42 C 13.69 -14.11 1 13 1 2 14 1 3 19 1 4 30 1 5 30 1 6 19 2 7 20 2 8 26 2 9 21 1 10 11 2 10 22 1 11 30 1 12 23 2 12 26 1 13 15 1 14 29 1 15 20 1 16 19 1 16 29 1 17 24 1 17 30 1 18 26 1 18 27 1 20 25 1 21 22 1 21 25 2 22 24 2 23 28 1 23 29 1 24 28 1 25 27 1 27 28 2', '30 32 C:14 12.48 -5.00 C:10 16.11 -15.53 C:21 19.74 -16.21 C:28 14.68 -15.10 C:29 12.70 -15.10 O 17.31 -16.21 O 16.11 -7.10 O 19.74 -9.21 O 12.48 -9.21 C:116 12.48 -12.02 C:127 12.48 -13.42 C:107 18.53 -11.31 C:18 13.69 -5.70 C:29 16.11 -14.11 C:47 13.69 -7.10 O 18.53 -14.11 O 14.90 -13.42 O 17.31 -9.21 C:170 18.53 -15.53 C:206 14.90 -7.80 C:163 13.69 -9.91 C:107 13.69 -11.31 C:157 17.31 -12.02 C:156 14.90 -12.02 C:105 14.90 -9.21 C:159 18.53 -9.91 C:157 16.11 -9.91 C:101 16.11 -11.31 C:73 17.31 -13.42 C:80 13.69 -14.11 1 13 1 2 14 1 3 19 1 4 30 1 5 30 1 6 19 2 7 20 2 8 26 2 9 21 1 10 11 2 10 22 1 11 30 1 12 23 2 12 26 1 13 15 1 14 29 1 15 20 1 16 19 1 16 29 1 17 24 1 17 30 1 18 26 1 18 27 1 20 25 1 21 22 1 21 25 2 22 24 2 23 28 1 23 29 1 24 28 1 25 27 1 27 28 2', 'C23H26O7', 414.242, 'C', 'np02_757_2', 1421, '', '', '1', 28, NULL, NULL),
(10003, 'Mammea E/BD cyclo D', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH:101](O[C:101001]([CH3:101002])=O)[c:4]2[cH:3][c:2](=O)o[c:9]3[c:8]([C:8001](=O)[CH:8002]([CH3:8004])[CH3:8003])[c:7](O)[c:6]1[CH:6001]=[CH:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]1[c:10]23', 'CCC(OC(C)=O)c2cc(=O)oc3c(C(=O)C(C)C)c(O)c1C=CC(C)(C)Oc1c23', '[CH3:10][CH2:29][CH:73](O[C:170]([CH3:20])=O)[c:156]2[cH:107][c:159](=O)o[c:157]3[c:104]([C:211](=O)[CH:40]([CH3:19])[CH3:19])[c:164](O)[c:107]1[CH:116]=[CH:127][C:80]([CH3:28])([CH3:28])O[c:156]1[c:102]23', '30 32 C:103 16.11 -15.14 C:101002 19.74 -15.82 C:8004 12.48 -7.41 C:8003 13.69 -5.31 C:6004 12.70 -14.71 C:6005 14.68 -14.71 O 17.31 -15.82 O 16.11 -6.71 O 19.74 -8.82 O 12.48 -8.82 C:6001 12.48 -11.63 C:6002 12.48 -13.03 C:3 18.53 -10.92 C:102 16.11 -13.72 O 18.53 -13.72 O 14.90 -13.03 O 17.31 -8.82 C:101001 18.53 -15.14 C:8001 14.90 -7.41 C:7 13.69 -9.52 C:6 13.69 -10.92 C:4 17.31 -11.63 C:5 14.90 -11.63 C:8 14.90 -8.82 C:2 18.53 -9.52 C:9 16.11 -9.52 C:10 16.11 -10.92 C:8002 13.69 -6.71 C:101 17.31 -13.03 C:6003 13.69 -13.72 1 14 1 2 18 1 3 28 1 4 28 1 5 30 1 6 30 1 7 18 2 8 19 2 9 25 2 10 20 1 11 12 2 11 21 1 12 30 1 13 22 2 13 25 1 14 29 1 15 18 1 15 29 1 16 23 1 16 30 1 17 25 1 17 26 1 19 24 1 19 28 1 20 21 1 20 24 2 21 23 2 22 27 1 22 29 1 23 27 1 24 26 1 26 27 2', '30 32 C 16.11 -15.14 C 19.74 -15.82 C 12.48 -7.41 C 13.69 -5.31 C 12.70 -14.71 C 14.68 -14.71 O 17.31 -15.82 O 16.11 -6.71 O 19.74 -8.82 O 12.48 -8.82 C 12.48 -11.63 C 12.48 -13.03 C 18.53 -10.92 C 16.11 -13.72 O 18.53 -13.72 O 14.90 -13.03 O 17.31 -8.82 C 18.53 -15.14 C 14.90 -7.41 C 13.69 -9.52 C 13.69 -10.92 C 17.31 -11.63 C 14.90 -11.63 C 14.90 -8.82 C 18.53 -9.52 C 16.11 -9.52 C 16.11 -10.92 C 13.69 -6.71 C 17.31 -13.03 C 13.69 -13.72 1 14 1 2 18 1 3 28 1 4 28 1 5 30 1 6 30 1 7 18 2 8 19 2 9 25 2 10 20 1 11 12 2 11 21 1 12 30 1 13 22 2 13 25 1 14 29 1 15 18 1 15 29 1 16 23 1 16 30 1 17 25 1 17 26 1 19 24 1 19 28 1 20 21 1 20 24 2 21 23 2 22 27 1 22 29 1 23 27 1 24 26 1 26 27 2', '30 32 C:10 16.11 -15.14 C:20 19.74 -15.82 C:19 12.48 -7.41 C:19 13.69 -5.31 C:28 12.70 -14.71 C:28 14.68 -14.71 O 17.31 -15.82 O 16.11 -6.71 O 19.74 -8.82 O 12.48 -8.82 C:116 12.48 -11.63 C:127 12.48 -13.03 C:107 18.53 -10.92 C:29 16.11 -13.72 O 18.53 -13.72 O 14.90 -13.03 O 17.31 -8.82 C:170 18.53 -15.14 C:211 14.90 -7.41 C:164 13.69 -9.52 C:107 13.69 -10.92 C:156 17.31 -11.63 C:156 14.90 -11.63 C:104 14.90 -8.82 C:159 18.53 -9.52 C:157 16.11 -9.52 C:102 16.11 -10.92 C:40 13.69 -6.71 C:73 17.31 -13.03 C:80 13.69 -13.72 1 14 1 2 18 1 3 28 1 4 28 1 5 30 1 6 30 1 7 18 2 8 19 2 9 25 2 10 20 1 11 12 2 11 21 1 12 30 1 13 22 2 13 25 1 14 29 1 15 18 1 15 29 1 16 23 1 16 30 1 17 25 1 17 26 1 19 24 1 19 28 1 20 21 1 20 24 2 21 23 2 22 27 1 22 29 1 23 27 1 24 26 1 26 27 2', 'C23H26O7', 414.242, 'C', 'np02_757_3', 1421, '', '', '1', 28, NULL, NULL),
(10004, 'Mammea E/AC cyclo D', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:6004][CH2:6003][CH2:6002][C:6001](=O)[c:6]3[c:5](O)[c:10]1[c:4]([CH:101]([CH2:102][CH3:103])O[C:101001]([CH3:101002])=O)[cH:3][c:2](=O)o[c:9]1[c:8]2[CH:8001]=[CH:8002][C:8003]([CH3:8005])([CH3:8004])O[c:7]23', 'CCCC(=O)c3c(O)c1c(C(CC)OC(C)=O)cc(=O)oc1c2C=CC(C)(C)Oc23', '[CH3:14][CH2:18][CH2:47][C:208](=O)[c:107]3[c:164](O)[c:102]1[c:158]([CH:74]([CH2:29][CH3:10])O[C:170]([CH3:21])=O)[cH:106][c:160](=O)o[c:155]1[c:102]2[CH:116]=[CH:127][C:80]([CH3:28])([CH3:28])O[c:158]23', '30 32 C:6004 10.65 -10.61 C:103 20.37 -14.79 C:101002 16.70 -15.45 C:8005 13.95 -5.72 C:8004 12.94 -7.42 O 19.16 -15.45 O 14.32 -12.71 O 21.57 -8.48 O 16.70 -12.71 C:8001 16.70 -7.07 C:8002 15.51 -6.37 C:3 20.37 -10.61 C:6003 11.86 -11.31 C:102 20.37 -13.43 C:6002 13.07 -10.61 O 17.94 -13.43 O 14.32 -8.48 O 19.16 -8.48 C:101001 17.94 -14.79 C:6001 14.32 -11.31 C:5 16.70 -11.31 C:8 16.70 -8.48 C:7 15.51 -9.18 C:4 19.16 -11.31 C:6 15.51 -10.61 C:2 20.37 -9.18 C:9 17.94 -9.18 C:10 17.94 -10.61 C:101 19.16 -12.71 C:8003 14.32 -7.07 1 13 1 2 14 1 3 19 1 4 30 1 5 30 1 6 19 2 7 20 2 8 26 2 9 21 1 10 11 2 10 22 1 11 30 1 12 24 2 12 26 1 13 15 1 14 29 1 15 20 1 16 19 1 16 29 1 17 23 1 17 30 1 18 26 1 18 27 1 20 25 1 21 25 2 21 28 1 22 23 2 22 27 1 23 25 1 24 28 1 24 29 1 27 28 2', '30 32 C 10.65 -10.61 C 20.37 -14.79 C 16.70 -15.45 C 13.95 -5.72 C 12.94 -7.42 O 19.16 -15.45 O 14.32 -12.71 O 21.57 -8.48 O 16.70 -12.71 C 16.70 -7.07 C 15.51 -6.37 C 20.37 -10.61 C 11.86 -11.31 C 20.37 -13.43 C 13.07 -10.61 O 17.94 -13.43 O 14.32 -8.48 O 19.16 -8.48 C 17.94 -14.79 C 14.32 -11.31 C 16.70 -11.31 C 16.70 -8.48 C 15.51 -9.18 C 19.16 -11.31 C 15.51 -10.61 C 20.37 -9.18 C 17.94 -9.18 C 17.94 -10.61 C 19.16 -12.71 C 14.32 -7.07 1 13 1 2 14 1 3 19 1 4 30 1 5 30 1 6 19 2 7 20 2 8 26 2 9 21 1 10 11 2 10 22 1 11 30 1 12 24 2 12 26 1 13 15 1 14 29 1 15 20 1 16 19 1 16 29 1 17 23 1 17 30 1 18 26 1 18 27 1 20 25 1 21 25 2 21 28 1 22 23 2 22 27 1 23 25 1 24 28 1 24 29 1 27 28 2', '30 32 C:14 10.65 -10.61 C:10 20.37 -14.79 C:21 16.70 -15.45 C:28 13.95 -5.72 C:28 12.94 -7.42 O 19.16 -15.45 O 14.32 -12.71 O 21.57 -8.48 O 16.70 -12.71 C:116 16.70 -7.07 C:127 15.51 -6.37 C:106 20.37 -10.61 C:18 11.86 -11.31 C:29 20.37 -13.43 C:47 13.07 -10.61 O 17.94 -13.43 O 14.32 -8.48 O 19.16 -8.48 C:170 17.94 -14.79 C:208 14.32 -11.31 C:164 16.70 -11.31 C:102 16.70 -8.48 C:158 15.51 -9.18 C:158 19.16 -11.31 C:107 15.51 -10.61 C:160 20.37 -9.18 C:155 17.94 -9.18 C:102 17.94 -10.61 C:74 19.16 -12.71 C:80 14.32 -7.07 1 13 1 2 14 1 3 19 1 4 30 1 5 30 1 6 19 2 7 20 2 8 26 2 9 21 1 10 11 2 10 22 1 11 30 1 12 24 2 12 26 1 13 15 1 14 29 1 15 20 1 16 19 1 16 29 1 17 23 1 17 30 1 18 26 1 18 27 1 20 25 1 21 25 2 21 28 1 22 23 2 22 27 1 23 25 1 24 28 1 24 29 1 27 28 2', 'C23H26O7', 414.242, 'C', 'np02_757_4', 1421, '', '', '1', 28, NULL, NULL),
(10005, '', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:8004][CH:8003]=[C:8002]([CH3:8201])[C:8001](=O)[c:8]2[c:7](O[CH3:7001])[c:6]1[CH:6001]=[CH:6002][C:6003]([CH3:6005])([CH3:6004])O[c:5]1[c:10]3[c:4]([CH2:101][CH2:102][CH3:103])[cH:3][c:2](=O)o[c:9]23', 'CC=C(C)C(=O)c2c(OC)c1C=CC(C)(C)Oc1c3c(CCC)cc(=O)oc23', '[CH3:11][CH:144]=[C:140]([CH3:15])[C:194](=O)[c:115]2[c:155](O[CH3:63])[c:111]1[CH:117]=[CH:129][C:78]([CH3:28])([CH3:28])O[c:152]1[c:106]3[c:157]([CH2:38][CH2:23][CH3:14])[cH:113][c:160](=O)o[c:152]23', '28 30 C:8004 17.97 -5.34 C:103 19.18 -15.85 C:7001 11.91 -10.23 C:8201 17.97 -8.12 C:6005 15.33 -15.44 C:6004 13.36 -15.44 O 14.34 -7.42 O 20.37 -9.53 C:8003 16.77 -6.04 C:6001 13.14 -12.35 C:6002 13.14 -13.75 C:3 19.18 -11.63 C:102 19.18 -14.44 C:101 17.97 -13.75 O 13.14 -9.53 O 15.56 -13.75 O 17.97 -9.53 C:8002 16.77 -7.42 C:8001 15.56 -8.12 C:4 17.97 -12.35 C:6 14.34 -11.63 C:7 14.34 -10.23 C:5 15.56 -12.35 C:8 15.56 -9.53 C:2 19.18 -10.23 C:9 16.77 -10.23 C:10 16.77 -11.63 C:6003 14.34 -14.44 1 9 1 2 13 1 3 15 1 4 18 1 5 28 1 6 28 1 7 19 2 8 25 2 9 18 2 10 11 2 10 21 1 11 28 1 12 20 2 12 25 1 13 14 1 14 20 1 15 22 1 16 23 1 16 28 1 17 25 1 17 26 1 18 19 1 19 24 1 20 27 1 21 22 1 21 23 2 22 24 2 23 27 1 24 26 1 26 27 2', '28 30 C 17.97 -5.34 C 19.18 -15.85 C 11.91 -10.23 C 17.97 -8.12 C 15.33 -15.44 C 13.36 -15.44 O 14.34 -7.42 O 20.37 -9.53 C 16.77 -6.04 C 13.14 -12.35 C 13.14 -13.75 C 19.18 -11.63 C 19.18 -14.44 C 17.97 -13.75 O 13.14 -9.53 O 15.56 -13.75 O 17.97 -9.53 C 16.77 -7.42 C 15.56 -8.12 C 17.97 -12.35 C 14.34 -11.63 C 14.34 -10.23 C 15.56 -12.35 C 15.56 -9.53 C 19.18 -10.23 C 16.77 -10.23 C 16.77 -11.63 C 14.34 -14.44 1 9 1 2 13 1 3 15 1 4 18 1 5 28 1 6 28 1 7 19 2 8 25 2 9 18 2 10 11 2 10 21 1 11 28 1 12 20 2 12 25 1 13 14 1 14 20 1 15 22 1 16 23 1 16 28 1 17 25 1 17 26 1 18 19 1 19 24 1 20 27 1 21 22 1 21 23 2 22 24 2 23 27 1 24 26 1 26 27 2', '28 30 C:11 17.97 -5.34 C:14 19.18 -15.85 C:63 11.91 -10.23 C:15 17.97 -8.12 C:28 15.33 -15.44 C:28 13.36 -15.44 O 14.34 -7.42 O 20.37 -9.53 C:144 16.77 -6.04 C:117 13.14 -12.35 C:129 13.14 -13.75 C:113 19.18 -11.63 C:23 19.18 -14.44 C:38 17.97 -13.75 O 13.14 -9.53 O 15.56 -13.75 O 17.97 -9.53 C:140 16.77 -7.42 C:194 15.56 -8.12 C:157 17.97 -12.35 C:111 14.34 -11.63 C:155 14.34 -10.23 C:152 15.56 -12.35 C:115 15.56 -9.53 C:160 19.18 -10.23 C:152 16.77 -10.23 C:106 16.77 -11.63 C:78 14.34 -14.44 1 9 1 2 13 1 3 15 1 4 18 1 5 28 1 6 28 1 7 19 2 8 25 2 9 18 2 10 11 2 10 21 1 11 28 1 12 20 2 12 25 1 13 14 1 14 20 1 15 22 1 16 23 1 16 28 1 17 25 1 17 26 1 18 19 1 19 24 1 20 27 1 21 22 1 21 23 2 22 24 2 23 27 1 24 26 1 26 27 2', 'C23H26O5', 382.243, 'C', 'jcpk95_3135_2', 1748, '', '', '3', 28, NULL, NULL),
(10006, 'Calanolide D', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]3[cH:3][c:2](=O)o[c:9]4[c:8]1[C:8001](=O)[C@@H:8002]([CH3:8004])[C@@H:8003]([CH3:8005])O[c:7]1[c:6]2[CH:6001]=[CH:6002][C:6003]([CH3:6005])([CH3:6004])O[c:5]2[c:10]34', 'CCCc3cc(=O)oc4c1C(=O)[C@@H](C)[C@@H](C)Oc1c2C=CC(C)(C)Oc2c34', '[CH3:14][CH2:23][CH2:39][c:157]3[cH:112][c:160](=O)o[c:156]4[c:103]1[C:191](=O)[C@@H:46]([CH3:9])[C@@H:77]([CH3:16])O[c:159]1[c:105]2[CH:116]=[CH:127][C:79]([CH3:28])([CH3:28])O[c:156]2[c:104]34', '27 30 C:103 19.16 -15.52 C:8005 11.91 -7.10 C:8004 14.32 -5.70 C:6005 15.31 -15.11 C:6004 13.33 -15.11 O 16.74 -7.10 O 20.36 -9.21 C:6001 13.11 -12.03 C:6002 13.11 -13.42 C:3 19.16 -11.31 C:102 19.16 -14.11 C:101 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:8001 15.53 -7.80 C:4 17.95 -12.03 C:6 14.32 -11.31 C:7 14.32 -9.91 C:5 15.53 -12.03 C:8 15.53 -9.21 C:2 19.16 -9.91 C:9 16.74 -9.91 C:10 16.74 -11.31 C:8003 13.11 -7.80 C:8002 14.32 -7.10 C:6003 14.32 -14.11 1 11 1 25 2 -2 26 3 -2 4 27 1 5 27 1 6 16 2 7 22 2 8 9 2 8 18 1 9 27 1 10 17 2 10 22 1 11 12 1 12 17 1 13 19 1 13 25 1 14 20 1 14 27 1 15 22 1 15 23 1 16 21 1 16 26 1 17 24 1 18 19 1 18 20 2 19 21 2 20 24 1 21 23 1 23 24 2 25 26 1', '27 30 C 19.16 -15.52 C 11.91 -7.10 C 14.32 -5.70 C 15.31 -15.11 C 13.33 -15.11 O 16.74 -7.10 O 20.36 -9.21 C 13.11 -12.03 C 13.11 -13.42 C 19.16 -11.31 C 19.16 -14.11 C 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C 15.53 -7.80 C 17.95 -12.03 C 14.32 -11.31 C 14.32 -9.91 C 15.53 -12.03 C 15.53 -9.21 C 19.16 -9.91 C 16.74 -9.91 C 16.74 -11.31 C 13.11 -7.80 C 14.32 -7.10 C 14.32 -14.11 1 11 1 25 2 -2 26 3 -2 4 27 1 5 27 1 6 16 2 7 22 2 8 9 2 8 18 1 9 27 1 10 17 2 10 22 1 11 12 1 12 17 1 13 19 1 13 25 1 14 20 1 14 27 1 15 22 1 15 23 1 16 21 1 16 26 1 17 24 1 18 19 1 18 20 2 19 21 2 20 24 1 21 23 1 23 24 2 25 26 1', '27 30 C:14 19.16 -15.52 C:16 11.91 -7.10 C:9 14.32 -5.70 C:28 15.31 -15.11 C:28 13.33 -15.11 O 16.74 -7.10 O 20.36 -9.21 C:116 13.11 -12.03 C:127 13.11 -13.42 C:112 19.16 -11.31 C:23 19.16 -14.11 C:39 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:191 15.53 -7.80 C:157 17.95 -12.03 C:105 14.32 -11.31 C:159 14.32 -9.91 C:156 15.53 -12.03 C:103 15.53 -9.21 C:160 19.16 -9.91 C:156 16.74 -9.91 C:104 16.74 -11.31 C:77 13.11 -7.80 C:46 14.32 -7.10 C:79 14.32 -14.11 1 11 1 25 2 -2 26 3 -2 4 27 1 5 27 1 6 16 2 7 22 2 8 9 2 8 18 1 9 27 1 10 17 2 10 22 1 11 12 1 12 17 1 13 19 1 13 25 1 14 20 1 14 27 1 15 22 1 15 23 1 16 21 1 16 26 1 17 24 1 18 19 1 18 20 2 19 21 2 20 24 1 21 23 1 23 24 2 25 26 1', 'C22H24O5', 368.232, 'C', 'jcpk95_3135_9', 1748, '', '', '3', 28, NULL, NULL),
(10007, 'Calanolide A', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]3[cH:3][c:2](=O)o[c:9]4[c:8]1[c:7](O[C@H:8003]([CH3:8005])[C@@H:8002]([CH3:8004])[C@@H:8001]1O)[c:6]2[CH:6001]=[CH:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]2[c:10]34', 'CCCc3cc(=O)oc4c1c(O[C@H](C)[C@@H](C)[C@@H]1O)c2C=CC(C)(C)Oc2c34', '[CH3:14][CH2:23][CH2:39][c:159]3[cH:110][c:161](=O)o[c:155]4[c:106]1[c:153](O[C@H:77]([CH3:19])[C@@H:40]([CH3:15])[C@@H:67]1O)[c:106]2[CH:117]=[CH:127][C:78]([CH3:27])([CH3:28])O[c:151]2[c:104]34', '27 30 C:103 19.16 -15.52 C:8005 11.91 -7.10 C:8004 14.32 -5.70 C:6004 13.33 -15.11 C:6005 15.31 -15.11 O 20.36 -9.21 O 16.74 -7.10 C:6001 13.11 -12.03 C:6002 13.11 -13.42 C:3 19.16 -11.31 C:102 19.16 -14.11 C:101 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:6 14.32 -11.31 C:4 17.95 -12.03 C:7 14.32 -9.91 C:5 15.53 -12.03 C:8 15.53 -9.21 C:2 19.16 -9.91 C:9 16.74 -9.91 C:10 16.74 -11.31 C:8003 13.11 -7.80 C:8002 14.32 -7.10 C:8001 15.53 -7.80 C:6003 14.32 -14.11 1 11 1 24 2 -2 25 3 -1 4 27 1 5 27 1 6 21 2 26 7 -2 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', '27 30 C 19.16 -15.52 C 11.91 -7.10 C 14.32 -5.70 C 13.33 -15.11 C 15.31 -15.11 O 20.36 -9.21 O 16.74 -7.10 C 13.11 -12.03 C 13.11 -13.42 C 19.16 -11.31 C 19.16 -14.11 C 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C 14.32 -11.31 C 17.95 -12.03 C 14.32 -9.91 C 15.53 -12.03 C 15.53 -9.21 C 19.16 -9.91 C 16.74 -9.91 C 16.74 -11.31 C 13.11 -7.80 C 14.32 -7.10 C 15.53 -7.80 C 14.32 -14.11 1 11 1 24 2 -2 25 3 -1 4 27 1 5 27 1 6 21 2 26 7 -2 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', '27 30 C:14 19.16 -15.52 C:19 11.91 -7.10 C:15 14.32 -5.70 C:27 13.33 -15.11 C:28 15.31 -15.11 O 20.36 -9.21 O 16.74 -7.10 C:117 13.11 -12.03 C:127 13.11 -13.42 C:110 19.16 -11.31 C:23 19.16 -14.11 C:39 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:106 14.32 -11.31 C:159 17.95 -12.03 C:153 14.32 -9.91 C:151 15.53 -12.03 C:106 15.53 -9.21 C:161 19.16 -9.91 C:155 16.74 -9.91 C:104 16.74 -11.31 C:77 13.11 -7.80 C:40 14.32 -7.10 C:67 15.53 -7.80 C:78 14.32 -14.11 1 11 1 24 2 -2 25 3 -1 4 27 1 5 27 1 6 21 2 26 7 -2 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', 'C22H26O5', 370.232, 'C', 'jcpk95_3135_14', 1748, '', '', '1', 28, NULL, NULL),
(10008, '12-Acetoxycalanolide A', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]3[cH:3][c:2](=O)o[c:9]4[c:8]1[c:7](O[C@H:8003]([CH3:8005])[C@@H:8002]([CH3:8004])[C@@H:8001]1O[C:8102]([CH3:8103])=O)[c:6]2[CH:6001]=[CH:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]2[c:10]34', 'CCCc3cc(=O)oc4c1c(O[C@H](C)[C@@H](C)[C@@H]1OC(C)=O)c2C=CC(C)(C)Oc2c34', '[CH3:14][CH2:23][CH2:39][c:158]3[cH:111][c:160](=O)o[c:154]4[c:101]1[c:153](O[C@H:77]([CH3:19])[C@@H:38]([CH3:15])[C@@H:67]1O[C:171]([CH3:21])=O)[c:106]2[CH:116]=[CH:127][C:78]([CH3:28])([CH3:28])O[c:152]2[c:104]34', '30 33 C:103 19.16 -15.86 C:8103 17.95 -5.33 C:8005 11.91 -7.44 C:8004 14.32 -6.04 C:6004 13.33 -15.45 C:6005 15.31 -15.45 O 15.53 -5.33 O 20.36 -9.55 C:6001 13.11 -12.37 C:6002 13.11 -13.76 C:3 19.16 -11.65 C:102 19.16 -14.45 C:101 17.95 -13.76 O 16.74 -7.44 O 13.11 -9.55 O 15.53 -13.76 O 17.95 -9.55 C:8102 16.74 -6.04 C:4 17.95 -12.37 C:6 14.32 -11.65 C:7 14.32 -10.25 C:5 15.53 -12.37 C:8 15.53 -9.55 C:2 19.16 -10.25 C:9 16.74 -10.25 C:10 16.74 -11.65 C:8003 13.11 -8.14 C:8002 14.32 -7.44 C:8001 15.53 -8.14 C:6003 14.32 -14.45 1 12 1 2 18 1 27 3 -2 28 4 -1 5 30 1 6 30 1 7 18 2 8 24 2 9 10 2 9 20 1 10 30 1 11 19 2 11 24 1 12 13 1 13 19 1 14 18 1 29 14 -2 15 21 1 15 27 1 16 22 1 16 30 1 17 24 1 17 25 1 19 26 1 20 21 1 20 22 2 21 23 2 22 26 1 23 25 1 23 29 1 25 26 2 27 28 1 28 29 1', '30 33 C 19.16 -15.86 C 17.95 -5.33 C 11.91 -7.44 C 14.32 -6.04 C 13.33 -15.45 C 15.31 -15.45 O 15.53 -5.33 O 20.36 -9.55 C 13.11 -12.37 C 13.11 -13.76 C 19.16 -11.65 C 19.16 -14.45 C 17.95 -13.76 O 16.74 -7.44 O 13.11 -9.55 O 15.53 -13.76 O 17.95 -9.55 C 16.74 -6.04 C 17.95 -12.37 C 14.32 -11.65 C 14.32 -10.25 C 15.53 -12.37 C 15.53 -9.55 C 19.16 -10.25 C 16.74 -10.25 C 16.74 -11.65 C 13.11 -8.14 C 14.32 -7.44 C 15.53 -8.14 C 14.32 -14.45 1 12 1 2 18 1 27 3 -2 28 4 -1 5 30 1 6 30 1 7 18 2 8 24 2 9 10 2 9 20 1 10 30 1 11 19 2 11 24 1 12 13 1 13 19 1 14 18 1 29 14 -2 15 21 1 15 27 1 16 22 1 16 30 1 17 24 1 17 25 1 19 26 1 20 21 1 20 22 2 21 23 2 22 26 1 23 25 1 23 29 1 25 26 2 27 28 1 28 29 1', '30 33 C:14 19.16 -15.86 C:21 17.95 -5.33 C:19 11.91 -7.44 C:15 14.32 -6.04 C:28 13.33 -15.45 C:28 15.31 -15.45 O 15.53 -5.33 O 20.36 -9.55 C:116 13.11 -12.37 C:127 13.11 -13.76 C:111 19.16 -11.65 C:23 19.16 -14.45 C:39 17.95 -13.76 O 16.74 -7.44 O 13.11 -9.55 O 15.53 -13.76 O 17.95 -9.55 C:171 16.74 -6.04 C:158 17.95 -12.37 C:106 14.32 -11.65 C:153 14.32 -10.25 C:152 15.53 -12.37 C:101 15.53 -9.55 C:160 19.16 -10.25 C:154 16.74 -10.25 C:104 16.74 -11.65 C:77 13.11 -8.14 C:38 14.32 -7.44 C:67 15.53 -8.14 C:78 14.32 -14.45 1 12 1 2 18 1 27 3 -2 28 4 -1 5 30 1 6 30 1 7 18 2 8 24 2 9 10 2 9 20 1 10 30 1 11 19 2 11 24 1 12 13 1 13 19 1 14 18 1 29 14 -2 15 21 1 15 27 1 16 22 1 16 30 1 17 24 1 17 25 1 19 26 1 20 21 1 20 22 2 21 23 2 22 26 1 23 25 1 23 29 1 25 26 2 27 28 1 28 29 1', 'C24H28O6', 412.253, 'C', 'jcpk95_3135_15', 1748, '', '', '1', 28, NULL, NULL),
(10009, 'Calanolide B', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]3[cH:3][c:2](=O)o[c:9]4[c:8]1[c:7](O[C@H:8003]([CH3:8005])[C@@H:8002]([CH3:8004])[C@H:8001]1O)[c:6]2[CH:6001]=[CH:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]2[c:10]34', 'CCCc3cc(=O)oc4c1c(O[C@H](C)[C@@H](C)[C@H]1O)c2C=CC(C)(C)Oc2c34', '[CH3:14][CH2:23][CH2:39][c:159]3[cH:110][c:161](=O)o[c:154]4[c:106]1[c:153](O[C@H:73]([CH3:19])[C@@H:38]([CH3:13])[C@H:62]1O)[c:106]2[CH:117]=[CH:127][C:78]([CH3:28])([CH3:28])O[c:151]2[c:104]34', '27 30 C:103 19.16 -15.47 C:8005 11.91 -7.05 C:8004 14.32 -5.65 C:6004 13.33 -15.06 C:6005 15.31 -15.06 O 20.36 -9.16 O 16.74 -7.05 C:6001 13.11 -11.98 C:6002 13.11 -13.37 C:3 19.16 -11.26 C:102 19.16 -14.06 C:101 17.95 -13.37 O 13.11 -9.16 O 15.53 -13.37 O 17.95 -9.16 C:6 14.32 -11.26 C:4 17.95 -11.98 C:7 14.32 -9.86 C:5 15.53 -11.98 C:8 15.53 -9.16 C:2 19.16 -9.86 C:9 16.74 -9.86 C:10 16.74 -11.26 C:8003 13.11 -7.75 C:8002 14.32 -7.05 C:8001 15.53 -7.75 C:6003 14.32 -14.06 1 11 1 24 2 -2 25 3 -1 4 27 1 5 27 1 6 21 2 26 7 -1 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', '27 30 C 19.16 -15.47 C 11.91 -7.05 C 14.32 -5.65 C 13.33 -15.06 C 15.31 -15.06 O 20.36 -9.16 O 16.74 -7.05 C 13.11 -11.98 C 13.11 -13.37 C 19.16 -11.26 C 19.16 -14.06 C 17.95 -13.37 O 13.11 -9.16 O 15.53 -13.37 O 17.95 -9.16 C 14.32 -11.26 C 17.95 -11.98 C 14.32 -9.86 C 15.53 -11.98 C 15.53 -9.16 C 19.16 -9.86 C 16.74 -9.86 C 16.74 -11.26 C 13.11 -7.75 C 14.32 -7.05 C 15.53 -7.75 C 14.32 -14.06 1 11 1 24 2 -2 25 3 -1 4 27 1 5 27 1 6 21 2 26 7 -1 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', '27 30 C:14 19.16 -15.47 C:19 11.91 -7.05 C:13 14.32 -5.65 C:28 13.33 -15.06 C:28 15.31 -15.06 O 20.36 -9.16 O 16.74 -7.05 C:117 13.11 -11.98 C:127 13.11 -13.37 C:110 19.16 -11.26 C:23 19.16 -14.06 C:39 17.95 -13.37 O 13.11 -9.16 O 15.53 -13.37 O 17.95 -9.16 C:106 14.32 -11.26 C:159 17.95 -11.98 C:153 14.32 -9.86 C:151 15.53 -11.98 C:106 15.53 -9.16 C:161 19.16 -9.86 C:154 16.74 -9.86 C:104 16.74 -11.26 C:73 13.11 -7.75 C:38 14.32 -7.05 C:62 15.53 -7.75 C:78 14.32 -14.06 1 11 1 24 2 -2 25 3 -1 4 27 1 5 27 1 6 21 2 26 7 -1 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', 'C22H26O5', 370.232, 'C', 'jcpk95_3135_19', 1748, '', '', '1', 28, NULL, NULL),
(10010, 'Calanolide C', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]3[cH:3][c:2](=O)o[c:9]4[c:8]1[c:7](O[C@H:8003]([CH3:8005])[C@H:8002]([CH3:8004])[C@@H:8001]1O)[c:6]2[CH:6001]=[CH:6002][C:6003]([CH3:6005])([CH3:6004])O[c:5]2[c:10]34', 'CCCc3cc(=O)oc4c1c(O[C@H](C)[C@H](C)[C@@H]1O)c2C=CC(C)(C)Oc2c34', '[CH3:14][CH2:23][CH2:39][c:159]3[cH:110][c:161](=O)o[c:155]4[c:106]1[c:152](O[C@H:76]([CH3:16])[C@H:36]([CH3:10])[C@@H:63]1O)[c:107]2[CH:117]=[CH:127][C:78]([CH3:28])([CH3:28])O[c:151]2[c:104]34', '27 30 C:103 19.16 -15.47 C:8005 11.91 -7.05 C:8004 14.32 -5.65 C:6005 15.31 -15.06 C:6004 13.33 -15.06 O 20.36 -9.16 O 16.74 -7.05 C:6001 13.11 -11.98 C:6002 13.11 -13.37 C:3 19.16 -11.26 C:102 19.16 -14.06 C:101 17.95 -13.37 O 13.11 -9.16 O 15.53 -13.37 O 17.95 -9.16 C:6 14.32 -11.26 C:4 17.95 -11.98 C:7 14.32 -9.86 C:5 15.53 -11.98 C:8 15.53 -9.16 C:2 19.16 -9.86 C:9 16.74 -9.86 C:10 16.74 -11.26 C:8003 13.11 -7.75 C:8002 14.32 -7.05 C:8001 15.53 -7.75 C:6003 14.32 -14.06 1 11 1 24 2 -2 25 3 -2 4 27 1 5 27 1 6 21 2 26 7 -2 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', '27 30 C 19.16 -15.47 C 11.91 -7.05 C 14.32 -5.65 C 15.31 -15.06 C 13.33 -15.06 O 20.36 -9.16 O 16.74 -7.05 C 13.11 -11.98 C 13.11 -13.37 C 19.16 -11.26 C 19.16 -14.06 C 17.95 -13.37 O 13.11 -9.16 O 15.53 -13.37 O 17.95 -9.16 C 14.32 -11.26 C 17.95 -11.98 C 14.32 -9.86 C 15.53 -11.98 C 15.53 -9.16 C 19.16 -9.86 C 16.74 -9.86 C 16.74 -11.26 C 13.11 -7.75 C 14.32 -7.05 C 15.53 -7.75 C 14.32 -14.06 1 11 1 24 2 -2 25 3 -2 4 27 1 5 27 1 6 21 2 26 7 -2 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', '27 30 C:14 19.16 -15.47 C:16 11.91 -7.05 C:10 14.32 -5.65 C:28 15.31 -15.06 C:28 13.33 -15.06 O 20.36 -9.16 O 16.74 -7.05 C:117 13.11 -11.98 C:127 13.11 -13.37 C:110 19.16 -11.26 C:23 19.16 -14.06 C:39 17.95 -13.37 O 13.11 -9.16 O 15.53 -13.37 O 17.95 -9.16 C:107 14.32 -11.26 C:159 17.95 -11.98 C:152 14.32 -9.86 C:151 15.53 -11.98 C:106 15.53 -9.16 C:161 19.16 -9.86 C:155 16.74 -9.86 C:104 16.74 -11.26 C:76 13.11 -7.75 C:36 14.32 -7.05 C:63 15.53 -7.75 C:78 14.32 -14.06 1 11 1 24 2 -2 25 3 -2 4 27 1 5 27 1 6 21 2 26 7 -2 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', 'C22H26O5', 370.232, 'C', 'jcpk95_3135_25', 1748, '', '', '3', 28, NULL, NULL),
(10011, 'Calanolide D', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]3[cH:3][c:2](=O)o[c:9]4[c:8]1[CH:8001]=[CH:8002][C:8003]([CH3:8004])([CH3:8005])O[c:7]1[c:6]2[C:6001](=O)[C@@H:6002]([CH3:6005])[C@@H:6003]([CH3:6004])O[c:5]2[c:10]34', 'CCCc3cc(=O)oc4c1C=CC(C)(C)Oc1c2C(=O)[C@@H](C)[C@@H](C)Oc2c34', '[CH3:14][CH2:23][CH2:39][c:158]3[cH:111][c:160](=O)o[c:154]4[c:104]1[CH:115]=[CH:128][C:79]([CH3:28])([CH3:28])O[c:157]1[c:107]2[C:193](=O)[C@@H:46]([CH3:9])[C@@H:77]([CH3:16])O[c:160]2[c:103]34', '27 30 C:103 19.23 -15.10 C:6004 14.40 -15.10 C:6005 11.97 -13.72 C:8004 11.83 -7.74 C:8005 12.84 -6.03 O 11.97 -10.92 O 20.43 -8.79 C:8001 15.61 -7.39 C:8002 14.40 -6.69 C:3 19.23 -10.88 C:102 19.23 -13.70 C:101 18.02 -13.01 O 15.61 -13.01 O 13.19 -8.79 O 18.02 -8.79 C:6001 13.19 -11.60 C:4 18.02 -11.60 C:8 15.61 -8.79 C:7 14.40 -9.48 C:5 15.61 -11.60 C:6 14.40 -10.92 C:2 19.23 -9.48 C:9 16.81 -9.48 C:10 16.81 -10.92 C:6003 14.40 -13.72 C:6002 13.19 -13.01 C:8003 13.19 -7.39 1 11 1 25 2 -2 26 3 -2 4 27 1 5 27 1 6 16 2 7 22 2 8 9 2 8 18 1 9 27 1 10 17 2 10 22 1 11 12 1 12 17 1 13 20 1 13 25 1 14 19 1 14 27 1 15 22 1 15 23 1 16 21 1 16 26 1 17 24 1 18 19 2 18 23 1 19 21 1 20 21 2 20 24 1 23 24 2 25 26 1', '27 30 C 19.23 -15.10 C 14.40 -15.10 C 11.97 -13.72 C 11.83 -7.74 C 12.84 -6.03 O 11.97 -10.92 O 20.43 -8.79 C 15.61 -7.39 C 14.40 -6.69 C 19.23 -10.88 C 19.23 -13.70 C 18.02 -13.01 O 15.61 -13.01 O 13.19 -8.79 O 18.02 -8.79 C 13.19 -11.60 C 18.02 -11.60 C 15.61 -8.79 C 14.40 -9.48 C 15.61 -11.60 C 14.40 -10.92 C 19.23 -9.48 C 16.81 -9.48 C 16.81 -10.92 C 14.40 -13.72 C 13.19 -13.01 C 13.19 -7.39 1 11 1 25 2 -2 26 3 -2 4 27 1 5 27 1 6 16 2 7 22 2 8 9 2 8 18 1 9 27 1 10 17 2 10 22 1 11 12 1 12 17 1 13 20 1 13 25 1 14 19 1 14 27 1 15 22 1 15 23 1 16 21 1 16 26 1 17 24 1 18 19 2 18 23 1 19 21 1 20 21 2 20 24 1 23 24 2 25 26 1', '27 30 C:14 19.23 -15.10 C:16 14.40 -15.10 C:9 11.97 -13.72 C:28 11.83 -7.74 C:28 12.84 -6.03 O 11.97 -10.92 O 20.43 -8.79 C:115 15.61 -7.39 C:128 14.40 -6.69 C:111 19.23 -10.88 C:23 19.23 -13.70 C:39 18.02 -13.01 O 15.61 -13.01 O 13.19 -8.79 O 18.02 -8.79 C:193 13.19 -11.60 C:158 18.02 -11.60 C:104 15.61 -8.79 C:157 14.40 -9.48 C:160 15.61 -11.60 C:107 14.40 -10.92 C:160 19.23 -9.48 C:154 16.81 -9.48 C:103 16.81 -10.92 C:77 14.40 -13.72 C:46 13.19 -13.01 C:79 13.19 -7.39 1 11 1 25 2 -2 26 3 -2 4 27 1 5 27 1 6 16 2 7 22 2 8 9 2 8 18 1 9 27 1 10 17 2 10 22 1 11 12 1 12 17 1 13 20 1 13 25 1 14 19 1 14 27 1 15 22 1 15 23 1 16 21 1 16 26 1 17 24 1 18 19 2 18 23 1 19 21 1 20 21 2 20 24 1 23 24 2 25 26 1', 'C22H24O5', 368.232, 'C', 'jcpk95_3135_79', 1748, '', '', '3', 28, NULL, NULL),
(10012, 'Tomentolide B', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]3[cH:3][c:2](=O)o[c:9]4[c:8]1[CH:8001]=[CH:8002][C:8003]([CH3:8004])([CH3:8005])O[c:7]1[c:6]2[C:6001](=O)[C@H:6002]([CH3:6005])[C@@H:6003]([CH3:6004])O[c:5]2[c:10]34', 'CCCc3cc(=O)oc4c1C=CC(C)(C)Oc1c2C(=O)[C@H](C)[C@@H](C)Oc2c34', '[CH3:14][CH2:23][CH2:39][c:158]3[cH:111][c:160](=O)o[c:154]4[c:104]1[CH:115]=[CH:128][C:79]([CH3:28])([CH3:28])O[c:157]1[c:107]2[C:191](=O)[C@H:47]([CH3:10])[C@@H:80]([CH3:20])O[c:160]2[c:103]34', '27 30 C:103 19.23 -15.10 C:6004 14.40 -15.10 C:6005 11.97 -13.72 C:8004 11.83 -7.74 C:8005 12.84 -6.03 O 11.97 -10.92 O 20.43 -8.79 C:8001 15.61 -7.39 C:8002 14.40 -6.69 C:3 19.23 -10.92 C:102 19.23 -13.72 C:101 18.02 -13.01 O 15.61 -13.01 O 13.19 -8.79 O 18.02 -8.79 C:6001 13.19 -11.60 C:4 18.02 -11.60 C:8 15.61 -8.79 C:7 14.40 -9.48 C:5 15.61 -11.60 C:6 14.40 -10.92 C:2 19.23 -9.48 C:9 16.81 -9.48 C:10 16.81 -10.92 C:6003 14.40 -13.72 C:6002 13.19 -13.01 C:8003 13.19 -7.39 1 11 1 25 2 -2 26 3 -1 4 27 1 5 27 1 6 16 2 7 22 2 8 9 2 8 18 1 9 27 1 10 17 2 10 22 1 11 12 1 12 17 1 13 20 1 13 25 1 14 19 1 14 27 1 15 22 1 15 23 1 16 21 1 16 26 1 17 24 1 18 19 2 18 23 1 19 21 1 20 21 2 20 24 1 23 24 2 25 26 1', '27 30 C 19.23 -15.10 C 14.40 -15.10 C 11.97 -13.72 C 11.83 -7.74 C 12.84 -6.03 O 11.97 -10.92 O 20.43 -8.79 C 15.61 -7.39 C 14.40 -6.69 C 19.23 -10.92 C 19.23 -13.72 C 18.02 -13.01 O 15.61 -13.01 O 13.19 -8.79 O 18.02 -8.79 C 13.19 -11.60 C 18.02 -11.60 C 15.61 -8.79 C 14.40 -9.48 C 15.61 -11.60 C 14.40 -10.92 C 19.23 -9.48 C 16.81 -9.48 C 16.81 -10.92 C 14.40 -13.72 C 13.19 -13.01 C 13.19 -7.39 1 11 1 25 2 -2 26 3 -1 4 27 1 5 27 1 6 16 2 7 22 2 8 9 2 8 18 1 9 27 1 10 17 2 10 22 1 11 12 1 12 17 1 13 20 1 13 25 1 14 19 1 14 27 1 15 22 1 15 23 1 16 21 1 16 26 1 17 24 1 18 19 2 18 23 1 19 21 1 20 21 2 20 24 1 23 24 2 25 26 1', '27 30 C:14 19.23 -15.10 C:20 14.40 -15.10 C:10 11.97 -13.72 C:28 11.83 -7.74 C:28 12.84 -6.03 O 11.97 -10.92 O 20.43 -8.79 C:115 15.61 -7.39 C:128 14.40 -6.69 C:111 19.23 -10.92 C:23 19.23 -13.72 C:39 18.02 -13.01 O 15.61 -13.01 O 13.19 -8.79 O 18.02 -8.79 C:191 13.19 -11.60 C:158 18.02 -11.60 C:104 15.61 -8.79 C:157 14.40 -9.48 C:160 15.61 -11.60 C:107 14.40 -10.92 C:160 19.23 -9.48 C:154 16.81 -9.48 C:103 16.81 -10.92 C:80 14.40 -13.72 C:47 13.19 -13.01 C:79 13.19 -7.39 1 11 1 25 2 -2 26 3 -1 4 27 1 5 27 1 6 16 2 7 22 2 8 9 2 8 18 1 9 27 1 10 17 2 10 22 1 11 12 1 12 17 1 13 20 1 13 25 1 14 19 1 14 27 1 15 22 1 15 23 1 16 21 1 16 26 1 17 24 1 18 19 2 18 23 1 19 21 1 20 21 2 20 24 1 23 24 2 25 26 1', 'C22H24O5', 368.232, 'C', 'jcpk95_3135_81', 1748, '', '', '3', 28, NULL, NULL),
(10013, 'Chromanol', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]3[cH:3][c:2](=O)o[c:9]4[c:8]1[CH:8001]=[CH:8002][C:8003]([CH3:8004])([CH3:8005])O[c:7]1[c:6]2[c:5](O[C@H:6003]([CH3:6004])[C@H:6002]([CH3:6005])[C@@H:6001]2O)[c:10]34', 'CCCc3cc(=O)oc4c1C=CC(C)(C)Oc1c2c(O[C@H](C)[C@H](C)[C@@H]2O)c34', '[CH3:14][CH2:23][CH2:39][c:159]3[cH:111][c:161](=O)o[c:155]4[c:103]1[CH:116]=[CH:127][C:79]([CH3:28])([CH3:28])O[c:151]1[c:109]2[c:153](O[C@H:76]([CH3:17])[C@H:35]([CH3:7])[C@@H:65]2O)[c:103]34', '27 30 C:103 19.21 -15.10 C:6004 14.39 -15.10 C:6005 11.96 -13.71 C:8004 11.82 -7.73 C:8005 12.83 -6.02 O 20.41 -8.78 O 11.96 -10.87 C:8001 15.61 -7.38 C:8002 14.39 -6.68 C:3 19.21 -10.87 C:102 19.21 -13.71 C:101 18.00 -13.00 O 15.61 -13.00 O 13.18 -8.78 O 18.00 -8.78 C:4 18.00 -11.59 C:8 15.61 -8.78 C:7 14.39 -9.47 C:5 15.61 -11.59 C:6 14.39 -10.87 C:2 19.21 -9.47 C:9 16.79 -9.47 C:10 16.79 -10.87 C:6003 14.39 -13.71 C:6002 13.18 -13.00 C:6001 13.18 -11.59 C:8003 13.18 -7.38 1 11 1 24 2 -2 25 3 -2 4 27 1 5 27 1 6 21 2 26 7 -2 8 9 2 8 17 1 9 27 1 10 16 2 10 21 1 11 12 1 12 16 1 13 19 1 13 24 1 14 18 1 14 27 1 15 21 1 15 22 1 16 23 1 17 18 2 17 22 1 18 20 1 19 20 2 19 23 1 20 26 1 22 23 2 24 25 1 25 26 1', '27 30 C 19.21 -15.10 C 14.39 -15.10 C 11.96 -13.71 C 11.82 -7.73 C 12.83 -6.02 O 20.41 -8.78 O 11.96 -10.87 C 15.61 -7.38 C 14.39 -6.68 C 19.21 -10.87 C 19.21 -13.71 C 18.00 -13.00 O 15.61 -13.00 O 13.18 -8.78 O 18.00 -8.78 C 18.00 -11.59 C 15.61 -8.78 C 14.39 -9.47 C 15.61 -11.59 C 14.39 -10.87 C 19.21 -9.47 C 16.79 -9.47 C 16.79 -10.87 C 14.39 -13.71 C 13.18 -13.00 C 13.18 -11.59 C 13.18 -7.38 1 11 1 24 2 -2 25 3 -2 4 27 1 5 27 1 6 21 2 26 7 -2 8 9 2 8 17 1 9 27 1 10 16 2 10 21 1 11 12 1 12 16 1 13 19 1 13 24 1 14 18 1 14 27 1 15 21 1 15 22 1 16 23 1 17 18 2 17 22 1 18 20 1 19 20 2 19 23 1 20 26 1 22 23 2 24 25 1 25 26 1', '27 30 C:14 19.21 -15.10 C:17 14.39 -15.10 C:7 11.96 -13.71 C:28 11.82 -7.73 C:28 12.83 -6.02 O 20.41 -8.78 O 11.96 -10.87 C:116 15.61 -7.38 C:127 14.39 -6.68 C:111 19.21 -10.87 C:23 19.21 -13.71 C:39 18.00 -13.00 O 15.61 -13.00 O 13.18 -8.78 O 18.00 -8.78 C:159 18.00 -11.59 C:103 15.61 -8.78 C:151 14.39 -9.47 C:153 15.61 -11.59 C:109 14.39 -10.87 C:161 19.21 -9.47 C:155 16.79 -9.47 C:103 16.79 -10.87 C:76 14.39 -13.71 C:35 13.18 -13.00 C:65 13.18 -11.59 C:79 13.18 -7.38 1 11 1 24 2 -2 25 3 -2 4 27 1 5 27 1 6 21 2 26 7 -2 8 9 2 8 17 1 9 27 1 10 16 2 10 21 1 11 12 1 12 16 1 13 19 1 13 24 1 14 18 1 14 27 1 15 21 1 15 22 1 16 23 1 17 18 2 17 22 1 18 20 1 19 20 2 19 23 1 20 26 1 22 23 2 24 25 1 25 26 1', 'C22H26O5', 370.232, 'C', 'jcpk95_3135_84', 1748, '', '', '3', 28, NULL, NULL),
(10014, '', '12-Methoxycalanolide A', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]3[cH:3][c:2](=O)o[c:9]4[c:8]1[c:7](O[C@H:8003]([CH3:8005])[C@@H:8002]([CH3:8004])[C@@H:8001]1O[CH3:8101])[c:6]2[CH:6001]=[CH:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]2[c:10]34', 'CCCc3cc(=O)oc4c1c(O[C@H](C)[C@@H](C)[C@@H]1OC)c2C=CC(C)(C)Oc2c34', '[CH3:14][CH2:23][CH2:39][c:158]3[cH:111][c:161](=O)o[c:155]4[c:106]1[c:152](O[C@H:74]([CH3:20])[C@@H:35]([CH3:17])[C@@H:78]1O[CH3:58])[c:104]2[CH:117]=[CH:127][C:78]([CH3:28])([CH3:28])O[c:152]2[c:103]34', '28 31 C:103 19.16 -15.52 C:8101 16.74 -5.70 C:8005 11.91 -7.10 C:8004 14.32 -5.70 C:6004 13.33 -15.11 C:6005 15.31 -15.11 O 20.36 -9.21 C:6001 13.11 -12.03 C:6002 13.11 -13.42 C:3 19.16 -11.31 C:102 19.16 -14.11 C:101 17.95 -13.42 O 16.74 -7.10 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:6 14.32 -11.31 C:4 17.95 -12.03 C:7 14.32 -9.91 C:5 15.53 -12.03 C:8 15.53 -9.21 C:2 19.16 -9.91 C:9 16.74 -9.91 C:10 16.74 -11.31 C:8003 13.11 -7.80 C:8002 14.32 -7.10 C:8001 15.53 -7.80 C:6003 14.32 -14.11 1 11 1 2 13 1 25 3 -2 26 4 -1 5 28 1 6 28 1 7 22 2 8 9 2 8 17 1 9 28 1 10 18 2 10 22 1 11 12 1 12 18 1 27 13 -2 14 19 1 14 25 1 15 20 1 15 28 1 16 22 1 16 23 1 17 19 1 17 20 2 18 24 1 19 21 2 20 24 1 21 23 1 21 27 1 23 24 2 25 26 1 26 27 1', '28 31 C 19.16 -15.52 C 16.74 -5.70 C 11.91 -7.10 C 14.32 -5.70 C 13.33 -15.11 C 15.31 -15.11 O 20.36 -9.21 C 13.11 -12.03 C 13.11 -13.42 C 19.16 -11.31 C 19.16 -14.11 C 17.95 -13.42 O 16.74 -7.10 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C 14.32 -11.31 C 17.95 -12.03 C 14.32 -9.91 C 15.53 -12.03 C 15.53 -9.21 C 19.16 -9.91 C 16.74 -9.91 C 16.74 -11.31 C 13.11 -7.80 C 14.32 -7.10 C 15.53 -7.80 C 14.32 -14.11 1 11 1 2 13 1 25 3 -2 26 4 -1 5 28 1 6 28 1 7 22 2 8 9 2 8 17 1 9 28 1 10 18 2 10 22 1 11 12 1 12 18 1 27 13 -2 14 19 1 14 25 1 15 20 1 15 28 1 16 22 1 16 23 1 17 19 1 17 20 2 18 24 1 19 21 2 20 24 1 21 23 1 21 27 1 23 24 2 25 26 1 26 27 1', '28 31 C:14 19.16 -15.52 C:58 16.74 -5.70 C:20 11.91 -7.10 C:17 14.32 -5.70 C:28 13.33 -15.11 C:28 15.31 -15.11 O 20.36 -9.21 C:117 13.11 -12.03 C:127 13.11 -13.42 C:111 19.16 -11.31 C:23 19.16 -14.11 C:39 17.95 -13.42 O 16.74 -7.10 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:104 14.32 -11.31 C:158 17.95 -12.03 C:152 14.32 -9.91 C:152 15.53 -12.03 C:106 15.53 -9.21 C:161 19.16 -9.91 C:155 16.74 -9.91 C:103 16.74 -11.31 C:74 13.11 -7.80 C:35 14.32 -7.10 C:78 15.53 -7.80 C:78 14.32 -14.11 1 11 1 2 13 1 25 3 -2 26 4 -1 5 28 1 6 28 1 7 22 2 8 9 2 8 17 1 9 28 1 10 18 2 10 22 1 11 12 1 12 18 1 27 13 -2 14 19 1 14 25 1 15 20 1 15 28 1 16 22 1 16 23 1 17 19 1 17 20 2 18 24 1 19 21 2 20 24 1 21 23 1 21 27 1 23 24 2 25 26 1 26 27 1', 'C23H28O5', 384.243, 'C', 'jmc92_2735_3', 1092, '', 'Posiblemente la molecula esté invertida y sea una pseudocalanolida', '1', 28, NULL, NULL),
(10015, '', '12-Methoxycalanolide B', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]3[cH:3][c:2](=O)o[c:9]4[c:8]1[c:7](O[C@H:8003]([CH3:8005])[C@@H:8002]([CH3:8004])[C@H:8001]1O[CH3:8101])[c:6]2[CH:6001]=[CH:6002][C:6003]([CH3:6005])([CH3:6004])O[c:5]2[c:10]34', 'CCCc3cc(=O)oc4c1c(O[C@H](C)[C@@H](C)[C@H]1OC)c2C=CC(C)(C)Oc2c34', '[CH3:14][CH2:23][CH2:39][c:159]3[cH:110][c:161](=O)o[c:153]4[c:106]1[c:154](O[C@H:73]([CH3:19])[C@@H:39]([CH3:13])[C@H:71]1O[CH3:59])[c:105]2[CH:117]=[CH:127][C:78]([CH3:28])([CH3:28])O[c:151]2[c:103]34', '28 31 C:103 19.16 -15.52 C:8101 16.74 -5.70 C:8005 11.91 -7.10 C:8004 14.32 -5.70 C:6005 15.31 -15.11 C:6004 13.33 -15.11 O 20.36 -9.21 C:6001 13.11 -12.03 C:6002 13.11 -13.42 C:3 19.16 -11.31 C:102 19.16 -14.11 C:101 17.95 -13.42 O 16.74 -7.10 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:6 14.32 -11.31 C:4 17.95 -12.03 C:7 14.32 -9.91 C:5 15.53 -12.03 C:8 15.53 -9.21 C:2 19.16 -9.91 C:9 16.74 -9.91 C:10 16.74 -11.31 C:8003 13.11 -7.80 C:8002 14.32 -7.10 C:8001 15.53 -7.80 C:6003 14.32 -14.11 1 11 1 2 13 1 25 3 -2 26 4 -1 5 28 1 6 28 1 7 22 2 8 9 2 8 17 1 9 28 1 10 18 2 10 22 1 11 12 1 12 18 1 27 13 -1 14 19 1 14 25 1 15 20 1 15 28 1 16 22 1 16 23 1 17 19 1 17 20 2 18 24 1 19 21 2 20 24 1 21 23 1 21 27 1 23 24 2 25 26 1 26 27 1', '28 31 C 19.16 -15.52 C 16.74 -5.70 C 11.91 -7.10 C 14.32 -5.70 C 15.31 -15.11 C 13.33 -15.11 O 20.36 -9.21 C 13.11 -12.03 C 13.11 -13.42 C 19.16 -11.31 C 19.16 -14.11 C 17.95 -13.42 O 16.74 -7.10 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C 14.32 -11.31 C 17.95 -12.03 C 14.32 -9.91 C 15.53 -12.03 C 15.53 -9.21 C 19.16 -9.91 C 16.74 -9.91 C 16.74 -11.31 C 13.11 -7.80 C 14.32 -7.10 C 15.53 -7.80 C 14.32 -14.11 1 11 1 2 13 1 25 3 -2 26 4 -1 5 28 1 6 28 1 7 22 2 8 9 2 8 17 1 9 28 1 10 18 2 10 22 1 11 12 1 12 18 1 27 13 -1 14 19 1 14 25 1 15 20 1 15 28 1 16 22 1 16 23 1 17 19 1 17 20 2 18 24 1 19 21 2 20 24 1 21 23 1 21 27 1 23 24 2 25 26 1 26 27 1', '28 31 C:14 19.16 -15.52 C:59 16.74 -5.70 C:19 11.91 -7.10 C:13 14.32 -5.70 C:28 15.31 -15.11 C:28 13.33 -15.11 O 20.36 -9.21 C:117 13.11 -12.03 C:127 13.11 -13.42 C:110 19.16 -11.31 C:23 19.16 -14.11 C:39 17.95 -13.42 O 16.74 -7.10 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:105 14.32 -11.31 C:159 17.95 -12.03 C:154 14.32 -9.91 C:151 15.53 -12.03 C:106 15.53 -9.21 C:161 19.16 -9.91 C:153 16.74 -9.91 C:103 16.74 -11.31 C:73 13.11 -7.80 C:39 14.32 -7.10 C:71 15.53 -7.80 C:78 14.32 -14.11 1 11 1 2 13 1 25 3 -2 26 4 -1 5 28 1 6 28 1 7 22 2 8 9 2 8 17 1 9 28 1 10 18 2 10 22 1 11 12 1 12 18 1 27 13 -1 14 19 1 14 25 1 15 20 1 15 28 1 16 22 1 16 23 1 17 19 1 17 20 2 18 24 1 19 21 2 20 24 1 21 23 1 21 27 1 23 24 2 25 26 1 26 27 1', 'C23H28O5', 384.243, 'C', 'jmc92_2735_5', 1092, '', 'Posiblemente la molecula esté invertida y sea una pseudocalanolida', '1', 28, 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
(10016, '', '12b-Acetoxy-7a-hydroxygorgosterol', 'Steroids', 'Gorgostanes', '', '[H][C@:17]4([C@H:20]([CH3:21])[C@@:22]1([H])[CH2:22001][C@:23]1([CH3:23001])[C@H:24]([CH3:24001])[CH:25]([CH3:27])[CH3:26])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[C@H:7](O)[CH:6]=[C:5]2[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][C@@H:12](O[C:12001]([CH3:12002])=O)[C@:13]45[CH3:18]', '[H][C@]4([C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C)CC[C@@]5([H])[C@]3([H])[C@H](O)C=C2C[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](OC(C)=O)[C@]45C', '[H][C@:48]4([C@H:34]([CH3:22])[C@@:31]1([H])[CH2:22][C@:25]1([CH3:14])[C@H:51]([CH3:15])[CH:32]([CH3:22])[CH3:22])[CH2:28][CH2:24][C@@:57]5([H])[C@:37]3([H])[C@H:65](O)[CH:124]=[C:146]2[CH2:42][C@@H:71](O)[CH2:31][CH2:37][C@:38]2([CH3:18])[C@@:42]3([H])[CH2:27][C@@H:81](O[C:171]([CH3:22])=O)[C@:46]45[CH3:99]', '41 45 H 17.05 -10.98 H 19.64 -7.45 H 15.91 -12.98 H 13.34 -12.97 H 14.61 -11.56 C:12002 13.34 -6.27 C:27 22.00 -11.57 C:26 23.87 -9.90 C:24001 21.94 -7.78 C:21 16.74 -7.58 C:19 12.04 -11.21 C:23001 19.64 -10.77 C:18 15.91 -9.05 O 12.12 -8.36 O 8.35 -14.92 O 15.81 -14.87 C:6 13.34 -14.87 C:2 9.54 -12.67 C:1 10.80 -11.92 C:16 18.11 -11.21 C:15 17.26 -12.35 C:4 10.80 -14.87 C:11 13.34 -10.49 C:22001 20.51 -8.09 O 14.61 -8.35 C:12001 13.34 -7.67 C:5 12.04 -14.15 C:25 22.44 -10.23 C:3 9.54 -14.15 C:24 21.49 -9.14 C:7 14.61 -14.15 C:20 17.69 -8.68 C:12 14.61 -9.75 C:17 17.26 -10.03 C:22 19.13 -8.38 C:10 12.04 -12.67 C:14 15.91 -11.92 C:9 13.34 -11.92 C:23 20.09 -9.43 C:8 14.61 -12.67 C:13 15.91 -10.49 34 1 -2 35 2 -2 37 3 -2 38 4 -2 40 5 -1 6 26 1 7 28 1 8 28 1 30 9 -2 32 10 -2 36 11 -1 39 12 -1 41 13 -1 14 26 2 29 15 -1 31 16 -2 17 27 2 17 31 1 18 19 1 18 29 1 19 36 1 20 21 1 20 34 1 21 37 1 22 27 1 22 29 1 23 33 1 23 38 1 24 35 1 24 39 1 25 26 1 33 25 -1 27 36 1 28 30 1 30 39 1 31 40 1 32 34 1 32 35 1 33 41 1 34 41 1 35 39 1 36 38 1 37 40 1 37 41 1 38 40 1', '41 45 H 17.05 -10.98 H 19.64 -7.45 H 15.91 -12.98 H 13.34 -12.97 H 14.61 -11.56 C 13.34 -6.27 C 22.00 -11.57 C 23.87 -9.90 C 21.94 -7.78 C 16.74 -7.58 C 12.04 -11.21 C 19.64 -10.77 C 15.91 -9.05 O 12.12 -8.36 O 8.35 -14.92 O 15.81 -14.87 C 13.34 -14.87 C 9.54 -12.67 C 10.80 -11.92 C 18.11 -11.21 C 17.26 -12.35 C 10.80 -14.87 C 13.34 -10.49 C 20.51 -8.09 O 14.61 -8.35 C 13.34 -7.67 C 12.04 -14.15 C 22.44 -10.23 C 9.54 -14.15 C 21.49 -9.14 C 14.61 -14.15 C 17.69 -8.68 C 14.61 -9.75 C 17.26 -10.03 C 19.13 -8.38 C 12.04 -12.67 C 15.91 -11.92 C 13.34 -11.92 C 20.09 -9.43 C 14.61 -12.67 C 15.91 -10.49 34 1 -2 35 2 -2 37 3 -2 38 4 -2 40 5 -1 6 26 1 7 28 1 8 28 1 30 9 -2 32 10 -2 36 11 -1 39 12 -1 41 13 -1 14 26 2 29 15 -1 31 16 -2 17 27 2 17 31 1 18 19 1 18 29 1 19 36 1 20 21 1 20 34 1 21 37 1 22 27 1 22 29 1 23 33 1 23 38 1 24 35 1 24 39 1 25 26 1 33 25 -1 27 36 1 28 30 1 30 39 1 31 40 1 32 34 1 32 35 1 33 41 1 34 41 1 35 39 1 36 38 1 37 40 1 37 41 1 38 40 1', '41 45 H 17.05 -10.98 H 19.64 -7.45 H 15.91 -12.98 H 13.34 -12.97 H 14.61 -11.56 C:22 13.34 -6.27 C:22 22.00 -11.57 C:22 23.87 -9.90 C:15 21.94 -7.78 C:22 16.74 -7.58 C:18 12.04 -11.21 C:14 19.64 -10.77 C:9 15.91 -9.05 O 12.12 -8.36 O 8.35 -14.92 O 15.81 -14.87 C:124 13.34 -14.87 C:31 9.54 -12.67 C:37 10.80 -11.92 C:28 18.11 -11.21 C:24 17.26 -12.35 C:42 10.80 -14.87 C:27 13.34 -10.49 C:22 20.51 -8.09 O 14.61 -8.35 C:171 13.34 -7.67 C:146 12.04 -14.15 C:32 22.44 -10.23 C:71 9.54 -14.15 C:51 21.49 -9.14 C:65 14.61 -14.15 C:34 17.69 -8.68 C:81 14.61 -9.75 C:48 17.26 -10.03 C:31 19.13 -8.38 C:38 12.04 -12.67 C:57 15.91 -11.92 C:42 13.34 -11.92 C:25 20.09 -9.43 C:37 14.61 -12.67 C:46 15.91 -10.49 34 1 -2 35 2 -2 37 3 -2 38 4 -2 40 5 -1 6 26 1 7 28 1 8 28 1 30 9 -2 32 10 -2 36 11 -1 39 12 -1 41 13 -1 14 26 2 29 15 -1 31 16 -2 17 27 2 17 31 1 18 19 1 18 29 1 19 36 1 20 21 1 20 34 1 21 37 1 22 27 1 22 29 1 23 33 1 23 38 1 24 35 1 24 39 1 25 26 1 33 25 -1 27 36 1 28 30 1 30 39 1 31 40 1 32 34 1 32 35 1 33 41 1 34 41 1 35 39 1 36 38 1 37 40 1 37 41 1 38 40 1', 'C32H52O4', 500.38, 'C', 'np03_157_1', 2459, '', '', '1', 1, NULL, NULL),
(10017, '', '12b-Acetoxy-7a,19-dihydroxygorgosterol', 'Steroids', 'Gorgostanes', '', '[H][C@:17]4([C@H:20]([CH3:21])[C@@:22]1([H])[CH2:22001][C@:23]1([CH3:23001])[C@H:24]([CH3:24001])[CH:25]([CH3:27])[CH3:26])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[C@H:7](O)[CH:6]=[C:5]2[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]2([CH2:19]O)[C@@:9]3([H])[CH2:11][C@@H:12](O[C:12001]([CH3:12002])=O)[C@:13]45[CH3:18]', '[H][C@]4([C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C)CC[C@@]5([H])[C@]3([H])[C@H](O)C=C2C[C@@H](O)CC[C@]2(CO)[C@@]3([H])C[C@@H](OC(C)=O)[C@]45C', '[H][C@:49]4([C@H:34]([CH3:22])[C@@:31]1([H])[CH2:22][C@:25]1([CH3:14])[C@H:51]([CH3:15])[CH:32]([CH3:22])[CH3:22])[CH2:28][CH2:23][C@@:57]5([H])[C@:38]3([H])[C@H:65](O)[CH:129]=[C:141]2[CH2:42][C@@H:71](O)[CH2:32][CH2:34][C@:42]2([CH2:63]O)[C@@:42]3([H])[CH2:28][C@@H:81](O[C:171]([CH3:22])=O)[C@:46]45[CH3:9]', '42 46 H 17.05 -10.98 H 19.64 -7.45 H 15.91 -12.98 H 13.34 -12.97 H 14.61 -11.56 C:12002 13.34 -6.27 C:27 22.00 -11.57 C:26 23.87 -9.90 C:24001 21.94 -7.78 C:21 16.74 -7.58 C:23001 19.64 -10.77 C:18 15.91 -9.05 O 12.12 -8.36 O 10.82 -10.52 O 8.35 -14.92 O 15.81 -14.87 C:6 13.34 -14.87 C:19 12.04 -11.21 C:2 9.54 -12.67 C:16 18.11 -11.21 C:15 17.26 -12.35 C:1 10.80 -11.92 C:4 10.80 -14.87 C:11 13.34 -10.49 C:22001 20.51 -8.09 O 14.61 -8.35 C:12001 13.34 -7.67 C:5 12.04 -14.15 C:25 22.44 -10.23 C:3 9.54 -14.15 C:24 21.49 -9.14 C:7 14.61 -14.15 C:20 17.69 -8.68 C:12 14.61 -9.75 C:17 17.26 -10.03 C:22 19.13 -8.38 C:14 15.91 -11.92 C:9 13.34 -11.92 C:23 20.09 -9.43 C:8 14.61 -12.67 C:13 15.91 -10.49 C:10 12.04 -12.67 35 1 -2 36 2 -2 37 3 -2 38 4 -2 40 5 -1 6 27 1 7 29 1 8 29 1 31 9 -2 33 10 -2 39 11 -1 41 12 -1 13 27 2 14 18 1 30 15 -1 32 16 -2 17 28 2 17 32 1 42 18 -1 19 22 1 19 30 1 20 21 1 20 35 1 21 37 1 22 42 1 23 28 1 23 30 1 24 34 1 24 38 1 25 36 1 25 39 1 26 27 1 34 26 -1 28 42 1 29 31 1 31 39 1 32 40 1 33 35 1 33 36 1 34 41 1 35 41 1 36 39 1 37 40 1 37 41 1 38 40 1 38 42 1', '42 46 H 17.05 -10.98 H 19.64 -7.45 H 15.91 -12.98 H 13.34 -12.97 H 14.61 -11.56 C 13.34 -6.27 C 22.00 -11.57 C 23.87 -9.90 C 21.94 -7.78 C 16.74 -7.58 C 19.64 -10.77 C 15.91 -9.05 O 12.12 -8.36 O 10.82 -10.52 O 8.35 -14.92 O 15.81 -14.87 C 13.34 -14.87 C 12.04 -11.21 C 9.54 -12.67 C 18.11 -11.21 C 17.26 -12.35 C 10.80 -11.92 C 10.80 -14.87 C 13.34 -10.49 C 20.51 -8.09 O 14.61 -8.35 C 13.34 -7.67 C 12.04 -14.15 C 22.44 -10.23 C 9.54 -14.15 C 21.49 -9.14 C 14.61 -14.15 C 17.69 -8.68 C 14.61 -9.75 C 17.26 -10.03 C 19.13 -8.38 C 15.91 -11.92 C 13.34 -11.92 C 20.09 -9.43 C 14.61 -12.67 C 15.91 -10.49 C 12.04 -12.67 35 1 -2 36 2 -2 37 3 -2 38 4 -2 40 5 -1 6 27 1 7 29 1 8 29 1 31 9 -2 33 10 -2 39 11 -1 41 12 -1 13 27 2 14 18 1 30 15 -1 32 16 -2 17 28 2 17 32 1 42 18 -1 19 22 1 19 30 1 20 21 1 20 35 1 21 37 1 22 42 1 23 28 1 23 30 1 24 34 1 24 38 1 25 36 1 25 39 1 26 27 1 34 26 -1 28 42 1 29 31 1 31 39 1 32 40 1 33 35 1 33 36 1 34 41 1 35 41 1 36 39 1 37 40 1 37 41 1 38 40 1 38 42 1', '42 46 H 17.05 -10.98 H 19.64 -7.45 H 15.91 -12.98 H 13.34 -12.97 H 14.61 -11.56 C:22 13.34 -6.27 C:22 22.00 -11.57 C:22 23.87 -9.90 C:15 21.94 -7.78 C:22 16.74 -7.58 C:14 19.64 -10.77 C:9 15.91 -9.05 O 12.12 -8.36 O 10.82 -10.52 O 8.35 -14.92 O 15.81 -14.87 C:129 13.34 -14.87 C:63 12.04 -11.21 C:32 9.54 -12.67 C:28 18.11 -11.21 C:23 17.26 -12.35 C:34 10.80 -11.92 C:42 10.80 -14.87 C:28 13.34 -10.49 C:22 20.51 -8.09 O 14.61 -8.35 C:171 13.34 -7.67 C:141 12.04 -14.15 C:32 22.44 -10.23 C:71 9.54 -14.15 C:51 21.49 -9.14 C:65 14.61 -14.15 C:34 17.69 -8.68 C:81 14.61 -9.75 C:49 17.26 -10.03 C:31 19.13 -8.38 C:57 15.91 -11.92 C:42 13.34 -11.92 C:25 20.09 -9.43 C:38 14.61 -12.67 C:46 15.91 -10.49 C:42 12.04 -12.67 35 1 -2 36 2 -2 37 3 -2 38 4 -2 40 5 -1 6 27 1 7 29 1 8 29 1 31 9 -2 33 10 -2 39 11 -1 41 12 -1 13 27 2 14 18 1 30 15 -1 32 16 -2 17 28 2 17 32 1 42 18 -1 19 22 1 19 30 1 20 21 1 20 35 1 21 37 1 22 42 1 23 28 1 23 30 1 24 34 1 24 38 1 25 36 1 25 39 1 26 27 1 34 26 -1 28 42 1 29 31 1 31 39 1 32 40 1 33 35 1 33 36 1 34 41 1 35 41 1 36 39 1 37 40 1 37 41 1 38 40 1 38 42 1', 'C32H52O5', 516.379, 'C', 'np03_158_2', 2459, '', '', '1', 1, NULL, NULL),
(10018, '', '', 'Steroids', 'Gorgostanes', '', '[H][C@:17]4([C@H:20]([CH3:21])[C@@:22]1([H])[CH2:22001][C@:23]1([CH3:23001])[C@H:24]([CH3:24001])[CH:25]([CH3:27])[CH3:26])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[CH2:7][CH:6]=[C:5]2[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]2([CH3:19])[C@@:9]3([H])[C@H:11](O)[CH2:12][C@:13]45[CH3:18]', '[H][C@]4([C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C)CC[C@@]5([H])[C@]3([H])CC=C2C[C@@H](O)CC[C@]2(C)[C@@]3([H])[C@H](O)C[C@]45C', '[H][C@:51]4([C@H:35]([CH3:21])[C@@:28]1([H])[CH2:21][C@:26]1([CH3:14])[C@H:50]([CH3:15])[CH:32]([CH3:22])[CH3:21])[CH2:28][CH2:24][C@@:49]5([H])[C@:35]3([H])[CH2:27][CH:121]=[C:139]2[CH2:43][C@@H:71](O)[CH2:32][CH2:31][C@:43]2([CH3:22])[C@@:58]3([H])[C@H:69](O)[CH2:47][C@:43]45[CH3:12]', '37 41 H 17.07 -10.38 H 19.66 -6.85 H 14.63 -10.96 H 15.93 -12.37 H 13.36 -12.37 C:27 22.03 -10.96 C:26 23.90 -9.30 C:24001 21.97 -7.18 C:21 16.76 -6.98 C:19 12.06 -10.61 C:23001 19.66 -10.17 C:18 15.93 -8.45 O 8.36 -14.32 O 12.13 -9.22 C:6 13.36 -14.27 C:7 14.63 -13.55 C:2 9.55 -12.07 C:16 18.13 -10.61 C:1 10.81 -11.32 C:15 17.28 -11.75 C:4 10.81 -14.27 C:12 14.63 -9.15 C:22001 20.53 -7.49 C:5 12.06 -13.55 C:25 22.47 -9.63 C:3 9.55 -13.55 C:24 21.52 -8.54 C:11 13.36 -9.89 C:20 17.71 -8.08 C:17 17.28 -9.43 C:22 19.15 -7.78 C:8 14.63 -12.07 C:14 15.93 -11.32 C:10 12.06 -12.07 C:23 20.11 -8.83 C:13 15.93 -9.89 C:9 13.36 -11.32 30 1 -2 31 2 -2 32 3 -1 33 4 -2 37 5 -2 6 25 1 7 25 1 27 8 -2 29 9 -2 34 10 -1 35 11 -1 36 12 -1 26 13 -1 28 14 -2 15 16 1 15 24 2 16 32 1 17 19 1 17 26 1 18 20 1 18 30 1 19 34 1 20 33 1 21 24 1 21 26 1 22 28 1 22 36 1 23 31 1 23 35 1 24 34 1 25 27 1 27 35 1 28 37 1 29 30 1 29 31 1 30 36 1 31 35 1 32 33 1 32 37 1 33 36 1 34 37 1', '37 41 H 17.07 -10.38 H 19.66 -6.85 H 14.63 -10.96 H 15.93 -12.37 H 13.36 -12.37 C 22.03 -10.96 C 23.90 -9.30 C 21.97 -7.18 C 16.76 -6.98 C 12.06 -10.61 C 19.66 -10.17 C 15.93 -8.45 O 8.36 -14.32 O 12.13 -9.22 C 13.36 -14.27 C 14.63 -13.55 C 9.55 -12.07 C 18.13 -10.61 C 10.81 -11.32 C 17.28 -11.75 C 10.81 -14.27 C 14.63 -9.15 C 20.53 -7.49 C 12.06 -13.55 C 22.47 -9.63 C 9.55 -13.55 C 21.52 -8.54 C 13.36 -9.89 C 17.71 -8.08 C 17.28 -9.43 C 19.15 -7.78 C 14.63 -12.07 C 15.93 -11.32 C 12.06 -12.07 C 20.11 -8.83 C 15.93 -9.89 C 13.36 -11.32 30 1 -2 31 2 -2 32 3 -1 33 4 -2 37 5 -2 6 25 1 7 25 1 27 8 -2 29 9 -2 34 10 -1 35 11 -1 36 12 -1 26 13 -1 28 14 -2 15 16 1 15 24 2 16 32 1 17 19 1 17 26 1 18 20 1 18 30 1 19 34 1 20 33 1 21 24 1 21 26 1 22 28 1 22 36 1 23 31 1 23 35 1 24 34 1 25 27 1 27 35 1 28 37 1 29 30 1 29 31 1 30 36 1 31 35 1 32 33 1 32 37 1 33 36 1 34 37 1', '37 41 H 17.07 -10.38 H 19.66 -6.85 H 14.63 -10.96 H 15.93 -12.37 H 13.36 -12.37 C:22 22.03 -10.96 C:21 23.90 -9.30 C:15 21.97 -7.18 C:21 16.76 -6.98 C:22 12.06 -10.61 C:14 19.66 -10.17 C:12 15.93 -8.45 O 8.36 -14.32 O 12.13 -9.22 C:121 13.36 -14.27 C:27 14.63 -13.55 C:32 9.55 -12.07 C:28 18.13 -10.61 C:31 10.81 -11.32 C:24 17.28 -11.75 C:43 10.81 -14.27 C:47 14.63 -9.15 C:21 20.53 -7.49 C:139 12.06 -13.55 C:32 22.47 -9.63 C:71 9.55 -13.55 C:50 21.52 -8.54 C:69 13.36 -9.89 C:35 17.71 -8.08 C:51 17.28 -9.43 C:28 19.15 -7.78 C:35 14.63 -12.07 C:49 15.93 -11.32 C:43 12.06 -12.07 C:26 20.11 -8.83 C:43 15.93 -9.89 C:58 13.36 -11.32 30 1 -2 31 2 -2 32 3 -1 33 4 -2 37 5 -2 6 25 1 7 25 1 27 8 -2 29 9 -2 34 10 -1 35 11 -1 36 12 -1 26 13 -1 28 14 -2 15 16 1 15 24 2 16 32 1 17 19 1 17 26 1 18 20 1 18 30 1 19 34 1 20 33 1 21 24 1 21 26 1 22 28 1 22 36 1 23 31 1 23 35 1 24 34 1 25 27 1 27 35 1 28 37 1 29 30 1 29 31 1 30 36 1 31 35 1 32 33 1 32 37 1 33 36 1 34 37 1', 'C30H50O2', 442.359, 'C', 'np03_158_3', 2459, '', '', '1', 1, NULL, NULL),
(10019, '', '12b-Acetoxyergost-5-ene-3b,23-diol', 'Steroids', 'Ergostanes', '', '[H][C@:17]3([C@H:20]([CH3:21])[CH2:22][CH:23](O)[C@H:24]([CH3:24001])[CH:25]([CH3:26])[CH3:27])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][CH:6]=[C:5]1[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@H:12](O[C:12001]([CH3:12002])=O)[C@:13]34[CH3:18]', '[H][C@]3([C@H](C)CC(O)[C@H](C)C(C)C)CC[C@@]4([H])[C@]2([H])CC=C1C[C@@H](O)CC[C@]1(C)[C@@]2([H])C[C@@H](OC(C)=O)[C@]34C', '[H][C@:55]3([C@H:39]([CH3:14])[CH2:41][CH:71](O)[C@H:33]([CH3:18])[CH:35]([CH3:15])[CH3:20])[CH2:28][CH2:24][C@@:49]4([H])[C@:31]2([H])[CH2:26][CH:122]=[C:141]1[CH2:42][C@@H:72](O)[CH2:32][CH2:31][C@:37]1([CH3:19])[C@@:55]2([H])[CH2:37][C@@H:81](O[C:171]([CH3:22])=O)[C@:46]34[CH3:9]', '38 41 H 16.91 -11.06 H 14.63 -11.58 H 15.92 -12.99 H 13.39 -12.99 C:12002 13.39 -6.29 C:26 23.82 -9.93 C:27 21.95 -11.58 C:21 16.72 -7.63 C:24001 21.89 -7.83 C:19 12.09 -11.22 C:18 15.92 -9.07 O 12.21 -8.37 O 8.43 -14.91 O 19.60 -10.78 C:6 13.39 -14.87 C:2 9.60 -12.68 C:7 14.63 -14.17 C:1 10.85 -11.93 C:16 18.06 -11.22 C:15 17.22 -12.35 C:4 10.85 -14.91 C:22 19.08 -8.37 C:11 13.39 -10.51 O 14.63 -8.37 C:12001 13.39 -7.68 C:5 12.09 -14.17 C:25 22.39 -10.25 C:20 17.66 -8.70 C:3 9.60 -14.17 C:24 21.44 -9.16 C:23 20.03 -9.46 C:12 14.63 -9.77 C:17 17.22 -10.05 C:10 12.09 -12.68 C:8 14.63 -12.68 C:14 15.92 -11.93 C:9 13.39 -11.93 C:13 15.92 -10.51 33 1 -2 35 2 -1 36 3 -2 37 4 -2 5 25 1 6 27 1 7 27 1 28 8 -2 30 9 -2 34 10 -1 38 11 -1 12 25 2 29 13 -1 14 31 1 15 17 1 15 26 2 16 18 1 16 29 1 17 35 1 18 34 1 19 20 1 19 33 1 20 36 1 21 26 1 21 29 1 22 28 1 22 31 1 23 32 1 23 37 1 24 25 1 32 24 -1 26 34 1 27 30 1 28 33 1 30 31 1 32 38 1 33 38 1 34 37 1 35 36 1 35 37 1 36 38 1', '38 41 H 16.91 -11.06 H 14.63 -11.58 H 15.92 -12.99 H 13.39 -12.99 C 13.39 -6.29 C 23.82 -9.93 C 21.95 -11.58 C 16.72 -7.63 C 21.89 -7.83 C 12.09 -11.22 C 15.92 -9.07 O 12.21 -8.37 O 8.43 -14.91 O 19.60 -10.78 C 13.39 -14.87 C 9.60 -12.68 C 14.63 -14.17 C 10.85 -11.93 C 18.06 -11.22 C 17.22 -12.35 C 10.85 -14.91 C 19.08 -8.37 C 13.39 -10.51 O 14.63 -8.37 C 13.39 -7.68 C 12.09 -14.17 C 22.39 -10.25 C 17.66 -8.70 C 9.60 -14.17 C 21.44 -9.16 C 20.03 -9.46 C 14.63 -9.77 C 17.22 -10.05 C 12.09 -12.68 C 14.63 -12.68 C 15.92 -11.93 C 13.39 -11.93 C 15.92 -10.51 33 1 -2 35 2 -1 36 3 -2 37 4 -2 5 25 1 6 27 1 7 27 1 28 8 -2 30 9 -2 34 10 -1 38 11 -1 12 25 2 29 13 -1 14 31 1 15 17 1 15 26 2 16 18 1 16 29 1 17 35 1 18 34 1 19 20 1 19 33 1 20 36 1 21 26 1 21 29 1 22 28 1 22 31 1 23 32 1 23 37 1 24 25 1 32 24 -1 26 34 1 27 30 1 28 33 1 30 31 1 32 38 1 33 38 1 34 37 1 35 36 1 35 37 1 36 38 1', '38 41 H 16.91 -11.06 H 14.63 -11.58 H 15.92 -12.99 H 13.39 -12.99 C:22 13.39 -6.29 C:15 23.82 -9.93 C:20 21.95 -11.58 C:14 16.72 -7.63 C:18 21.89 -7.83 C:19 12.09 -11.22 C:9 15.92 -9.07 O 12.21 -8.37 O 8.43 -14.91 O 19.60 -10.78 C:122 13.39 -14.87 C:32 9.60 -12.68 C:26 14.63 -14.17 C:31 10.85 -11.93 C:28 18.06 -11.22 C:24 17.22 -12.35 C:42 10.85 -14.91 C:41 19.08 -8.37 C:37 13.39 -10.51 O 14.63 -8.37 C:171 13.39 -7.68 C:141 12.09 -14.17 C:35 22.39 -10.25 C:39 17.66 -8.70 C:72 9.60 -14.17 C:33 21.44 -9.16 C:71 20.03 -9.46 C:81 14.63 -9.77 C:55 17.22 -10.05 C:37 12.09 -12.68 C:31 14.63 -12.68 C:49 15.92 -11.93 C:55 13.39 -11.93 C:46 15.92 -10.51 33 1 -2 35 2 -1 36 3 -2 37 4 -2 5 25 1 6 27 1 7 27 1 28 8 -2 30 9 -2 34 10 -1 38 11 -1 12 25 2 29 13 -1 14 31 1 15 17 1 15 26 2 16 18 1 16 29 1 17 35 1 18 34 1 19 20 1 19 33 1 20 36 1 21 26 1 21 29 1 22 28 1 22 31 1 23 32 1 23 37 1 24 25 1 32 24 -1 26 34 1 27 30 1 28 33 1 30 31 1 32 38 1 33 38 1 34 37 1 35 36 1 35 37 1 36 38 1', 'C30H50O4', 474.35, 'C', 'np03_158_4', 2459, '', '', '1', 1, NULL, NULL),
(10020, '', '12b-Acetoxyergost-5-ene-3b,11b,16-triol', 'Steroids', 'Ergostanes', '', '[H][C@@:8]23[CH2:7][CH:6]=[C:5]1[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[C@@H:11](O)[C@@H:12](O[C:12001]([CH3:12002])=O)[C@@:13]4([CH3:18])[C@@:14]3([H])[CH2:15][CH:16](O)[C@:17]4([H])[C@H:20]([CH3:21])[CH2:22][CH2:23][C@H:24]([CH3:24001])[CH:25]([CH3:26])[CH3:27]', '[H][C@@]23CC=C1C[C@@H](O)CC[C@]1(C)[C@@]2([H])[C@@H](O)[C@@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC(O)[C@]4([H])[C@H](C)CC[C@H](C)C(C)C', '[H][C@@:27]23[CH2:32][CH:120]=[C:142]1[CH2:41][C@@H:71](O)[CH2:31][CH2:26][C@:37]1([CH3:23])[C@@:53]2([H])[C@@H:70](O)[C@@H:83](O[C:170]([CH3:22])=O)[C@@:46]4([CH3:11])[C@@:57]3([H])[CH2:41][CH:71](O)[C@:55]4([H])[C@H:40]([CH3:14])[CH2:24][CH2:37][C@H:35]([CH3:15])[CH:33]([CH3:18])[CH3:20]', '39 42 H 14.62 -11.57 H 15.91 -12.98 H 16.90 -11.05 H 13.38 -12.98 C:12002 13.38 -6.29 C:26 23.81 -9.92 C:27 21.94 -11.57 C:24001 21.88 -7.83 C:21 16.71 -7.68 C:19 12.08 -11.21 C:18 15.91 -9.07 O 12.20 -8.37 O 8.43 -14.90 O 19.45 -11.21 O 12.15 -9.82 C:6 13.38 -14.90 C:23 20.02 -9.46 C:22 19.07 -8.37 C:2 9.59 -12.67 C:7 14.62 -14.16 C:1 10.84 -11.92 C:4 10.84 -14.90 C:15 17.21 -12.34 O 14.62 -8.37 C:12001 13.38 -7.68 C:5 12.08 -14.16 C:25 22.38 -10.24 C:24 21.43 -9.16 C:20 17.65 -8.70 C:3 9.59 -14.16 C:16 18.05 -11.21 C:11 13.38 -10.50 C:12 14.62 -9.76 C:10 12.08 -12.67 C:8 14.62 -12.67 C:14 15.91 -11.92 C:17 17.21 -10.04 C:9 13.38 -11.92 C:13 15.91 -10.50 35 1 -1 36 2 -2 37 3 -2 38 4 -2 5 25 1 6 27 1 7 27 1 28 8 -2 29 9 -2 34 10 -1 39 11 -1 12 25 2 30 13 -1 14 31 1 32 15 -1 16 20 1 16 26 2 17 18 1 17 28 1 18 29 1 19 21 1 19 30 1 20 35 1 21 34 1 22 26 1 22 30 1 23 31 1 23 36 1 24 25 1 33 24 -1 26 34 1 27 28 1 29 37 1 31 37 1 32 33 1 32 38 1 33 39 1 34 38 1 35 36 1 35 38 1 36 39 1 37 39 1', '39 42 H 14.62 -11.57 H 15.91 -12.98 H 16.90 -11.05 H 13.38 -12.98 C 13.38 -6.29 C 23.81 -9.92 C 21.94 -11.57 C 21.88 -7.83 C 16.71 -7.68 C 12.08 -11.21 C 15.91 -9.07 O 12.20 -8.37 O 8.43 -14.90 O 19.45 -11.21 O 12.15 -9.82 C 13.38 -14.90 C 20.02 -9.46 C 19.07 -8.37 C 9.59 -12.67 C 14.62 -14.16 C 10.84 -11.92 C 10.84 -14.90 C 17.21 -12.34 O 14.62 -8.37 C 13.38 -7.68 C 12.08 -14.16 C 22.38 -10.24 C 21.43 -9.16 C 17.65 -8.70 C 9.59 -14.16 C 18.05 -11.21 C 13.38 -10.50 C 14.62 -9.76 C 12.08 -12.67 C 14.62 -12.67 C 15.91 -11.92 C 17.21 -10.04 C 13.38 -11.92 C 15.91 -10.50 35 1 -1 36 2 -2 37 3 -2 38 4 -2 5 25 1 6 27 1 7 27 1 28 8 -2 29 9 -2 34 10 -1 39 11 -1 12 25 2 30 13 -1 14 31 1 32 15 -1 16 20 1 16 26 2 17 18 1 17 28 1 18 29 1 19 21 1 19 30 1 20 35 1 21 34 1 22 26 1 22 30 1 23 31 1 23 36 1 24 25 1 33 24 -1 26 34 1 27 28 1 29 37 1 31 37 1 32 33 1 32 38 1 33 39 1 34 38 1 35 36 1 35 38 1 36 39 1 37 39 1', '39 42 H 14.62 -11.57 H 15.91 -12.98 H 16.90 -11.05 H 13.38 -12.98 C:22 13.38 -6.29 C:18 23.81 -9.92 C:20 21.94 -11.57 C:15 21.88 -7.83 C:14 16.71 -7.68 C:23 12.08 -11.21 C:11 15.91 -9.07 O 12.20 -8.37 O 8.43 -14.90 O 19.45 -11.21 O 12.15 -9.82 C:120 13.38 -14.90 C:37 20.02 -9.46 C:24 19.07 -8.37 C:31 9.59 -12.67 C:32 14.62 -14.16 C:26 10.84 -11.92 C:41 10.84 -14.90 C:41 17.21 -12.34 O 14.62 -8.37 C:170 13.38 -7.68 C:142 12.08 -14.16 C:33 22.38 -10.24 C:35 21.43 -9.16 C:40 17.65 -8.70 C:71 9.59 -14.16 C:71 18.05 -11.21 C:70 13.38 -10.50 C:83 14.62 -9.76 C:37 12.08 -12.67 C:27 14.62 -12.67 C:57 15.91 -11.92 C:55 17.21 -10.04 C:53 13.38 -11.92 C:46 15.91 -10.50 35 1 -1 36 2 -2 37 3 -2 38 4 -2 5 25 1 6 27 1 7 27 1 28 8 -2 29 9 -2 34 10 -1 39 11 -1 12 25 2 30 13 -1 14 31 1 32 15 -1 16 20 1 16 26 2 17 18 1 17 28 1 18 29 1 19 21 1 19 30 1 20 35 1 21 34 1 22 26 1 22 30 1 23 31 1 23 36 1 24 25 1 33 24 -1 26 34 1 27 28 1 29 37 1 31 37 1 32 33 1 32 38 1 33 39 1 34 38 1 35 36 1 35 38 1 36 39 1 37 39 1', 'C30H50O5', 490.35, 'C', 'np03_158_5', 2459, '', '', '1', 1, NULL, NULL),
(10021, '', '11b-acetoxyergost-5-ene-3b,12b,16-triol', 'Steroids', 'Ergostanes', '', '[H][C@@:8]23[CH2:7][CH:6]=[C:5]1[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[C@@H:11](O[C:11001]([CH3:11002])=O)[C@@H:12](O)[C@@:13]4([CH3:18])[C@@:14]3([H])[CH2:15][CH:16](O)[C@:17]4([H])[C@H:20]([CH3:21])[CH2:22][CH2:23][C@H:24]([CH3:24001])[CH:25]([CH3:26])[CH3:27]', '[H][C@@]23CC=C1C[C@@H](O)CC[C@]1(C)[C@@]2([H])[C@@H](OC(C)=O)[C@@H](O)[C@@]4(C)[C@@]3([H])CC(O)[C@]4([H])[C@H](C)CC[C@H](C)C(C)C', '[H][C@@:27]23[CH2:31][CH:121]=[C:141]1[CH2:41][C@@H:71](O)[CH2:31][CH2:27][C@:36]1([CH3:22])[C@@:52]2([H])[C@@H:73](O[C:175]([CH3:22])=O)[C@@H:80](O)[C@@:47]4([CH3:10])[C@@:57]3([H])[CH2:41][CH:72](O)[C@:57]4([H])[C@H:40]([CH3:12])[CH2:23][CH2:37][C@H:35]([CH3:15])[CH:33]([CH3:18])[CH3:20]', '39 42 H 14.60 -10.88 H 15.89 -12.29 H 16.88 -10.36 H 13.36 -12.29 C:11002 10.88 -7.07 C:26 23.80 -9.24 C:27 21.94 -10.88 C:24001 21.88 -7.15 C:21 16.69 -7.00 C:19 12.06 -10.52 C:18 15.89 -8.39 O 13.36 -7.03 O 8.42 -14.21 O 19.44 -10.52 O 14.60 -7.69 C:6 13.36 -14.21 C:23 20.01 -8.78 C:22 19.06 -7.69 C:2 9.58 -11.98 C:7 14.60 -13.47 C:1 10.82 -11.23 C:4 10.82 -14.21 C:15 17.19 -11.65 O 12.13 -9.14 C:11001 12.13 -7.74 C:5 12.06 -13.47 C:25 22.38 -9.56 C:24 21.43 -8.48 C:20 17.63 -8.02 C:3 9.58 -13.47 C:16 18.03 -10.52 C:12 14.60 -9.08 C:11 13.36 -9.82 C:10 12.06 -11.98 C:8 14.60 -11.98 C:14 15.89 -11.23 C:17 17.19 -9.36 C:9 13.36 -11.23 C:13 15.89 -9.82 35 1 -1 36 2 -2 37 3 -2 38 4 -2 5 25 1 6 27 1 7 27 1 28 8 -2 29 9 -2 34 10 -1 39 11 -1 12 25 2 30 13 -1 14 31 1 32 15 -1 16 20 1 16 26 2 17 18 1 17 28 1 18 29 1 19 21 1 19 30 1 20 35 1 21 34 1 22 26 1 22 30 1 23 31 1 23 36 1 24 25 1 33 24 -1 26 34 1 27 28 1 29 37 1 31 37 1 32 33 1 32 39 1 33 38 1 34 38 1 35 36 1 35 38 1 36 39 1 37 39 1', '39 42 H 14.60 -10.88 H 15.89 -12.29 H 16.88 -10.36 H 13.36 -12.29 C 10.88 -7.07 C 23.80 -9.24 C 21.94 -10.88 C 21.88 -7.15 C 16.69 -7.00 C 12.06 -10.52 C 15.89 -8.39 O 13.36 -7.03 O 8.42 -14.21 O 19.44 -10.52 O 14.60 -7.69 C 13.36 -14.21 C 20.01 -8.78 C 19.06 -7.69 C 9.58 -11.98 C 14.60 -13.47 C 10.82 -11.23 C 10.82 -14.21 C 17.19 -11.65 O 12.13 -9.14 C 12.13 -7.74 C 12.06 -13.47 C 22.38 -9.56 C 21.43 -8.48 C 17.63 -8.02 C 9.58 -13.47 C 18.03 -10.52 C 14.60 -9.08 C 13.36 -9.82 C 12.06 -11.98 C 14.60 -11.98 C 15.89 -11.23 C 17.19 -9.36 C 13.36 -11.23 C 15.89 -9.82 35 1 -1 36 2 -2 37 3 -2 38 4 -2 5 25 1 6 27 1 7 27 1 28 8 -2 29 9 -2 34 10 -1 39 11 -1 12 25 2 30 13 -1 14 31 1 32 15 -1 16 20 1 16 26 2 17 18 1 17 28 1 18 29 1 19 21 1 19 30 1 20 35 1 21 34 1 22 26 1 22 30 1 23 31 1 23 36 1 24 25 1 33 24 -1 26 34 1 27 28 1 29 37 1 31 37 1 32 33 1 32 39 1 33 38 1 34 38 1 35 36 1 35 38 1 36 39 1 37 39 1', '39 42 H 14.60 -10.88 H 15.89 -12.29 H 16.88 -10.36 H 13.36 -12.29 C:22 10.88 -7.07 C:18 23.80 -9.24 C:20 21.94 -10.88 C:15 21.88 -7.15 C:12 16.69 -7.00 C:22 12.06 -10.52 C:10 15.89 -8.39 O 13.36 -7.03 O 8.42 -14.21 O 19.44 -10.52 O 14.60 -7.69 C:121 13.36 -14.21 C:37 20.01 -8.78 C:23 19.06 -7.69 C:31 9.58 -11.98 C:31 14.60 -13.47 C:27 10.82 -11.23 C:41 10.82 -14.21 C:41 17.19 -11.65 O 12.13 -9.14 C:175 12.13 -7.74 C:141 12.06 -13.47 C:33 22.38 -9.56 C:35 21.43 -8.48 C:40 17.63 -8.02 C:71 9.58 -13.47 C:72 18.03 -10.52 C:80 14.60 -9.08 C:73 13.36 -9.82 C:36 12.06 -11.98 C:27 14.60 -11.98 C:57 15.89 -11.23 C:57 17.19 -9.36 C:52 13.36 -11.23 C:47 15.89 -9.82 35 1 -1 36 2 -2 37 3 -2 38 4 -2 5 25 1 6 27 1 7 27 1 28 8 -2 29 9 -2 34 10 -1 39 11 -1 12 25 2 30 13 -1 14 31 1 32 15 -1 16 20 1 16 26 2 17 18 1 17 28 1 18 29 1 19 21 1 19 30 1 20 35 1 21 34 1 22 26 1 22 30 1 23 31 1 23 36 1 24 25 1 33 24 -1 26 34 1 27 28 1 29 37 1 31 37 1 32 33 1 32 39 1 33 38 1 34 38 1 35 36 1 35 38 1 36 39 1 37 39 1', 'C30H50O5', 490.35, 'C', 'np03_158__6', 2459, '', '', '1', 1, NULL, NULL),
(10022, 'Tupichigenin D', 'Spirost-25(27)-en-1b,3a,4b,5b-tetraol', 'Steroids', 'Spirostanes', '', '[H][C@:16]46[CH2:15][C@@:14]3([H])[C@:8]2([H])[CH2:7][CH2:6][C@:5]1(O)[C@@H:4](O)[C@H:3](O)[CH2:2][C@@H:1](O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]3([CH3:18])[C@@:17]4([H])[C@H:20]([CH3:21])[C@@:22]5([CH2:23][CH2:24][C:25](=[CH2:27])[CH2:26]O5)O6', '[H][C@]46C[C@@]3([H])[C@]2([H])CC[C@]1(O)[C@@H](O)[C@H](O)C[C@@H](O)[C@]1(C)[C@@]2([H])CC[C@]3(C)[C@@]4([H])[C@H](C)[C@@]5(CCC(=C)CO5)O6', '[H][C@:82]46[CH2:33][C@@:57]3([H])[C@:36]2([H])[CH2:29][CH2:31][C@:77]1(O)[C@@H:75](O)[C@H:69](O)[CH2:37][C@@H:75](O)[C@:45]1([CH3:15])[C@@:46]2([H])[CH2:22][CH2:40][C@:41]3([CH3:17])[C@@:64]4([H])[C@H:42]([CH3:16])[C@@:110]5([CH2:34][CH2:30][C:145](=[CH2:109])[CH2:66]O5)O6', '38 43 H 19.08 -10.76 H 15.07 -10.40 H 13.81 -11.84 H 16.39 -11.85 H 17.40 -8.24 C:27 23.56 -5.97 C:21 18.17 -6.31 C:18 16.39 -7.82 C:19 12.43 -10.03 O 8.64 -13.85 O 11.18 -9.37 O 11.18 -15.19 O 12.43 -14.46 C:24 22.35 -8.08 C:26 21.21 -6.00 C:23 21.21 -8.80 C:11 13.81 -9.29 C:7 15.07 -13.07 C:12 15.07 -8.56 C:6 13.81 -13.80 C:2 9.87 -11.52 C:15 17.75 -11.22 O 19.97 -6.75 O 19.97 -9.59 C:25 22.35 -6.68 C:3 9.87 -13.07 C:1 11.18 -10.78 C:20 18.63 -7.69 C:4 11.17 -13.80 C:16 18.63 -10.03 C:8 15.07 -11.52 C:9 13.81 -10.78 C:14 16.39 -10.78 C:17 17.75 -8.83 C:13 16.39 -9.29 C:5 12.43 -13.07 C:22 19.97 -8.15 C:10 12.43 -11.52 30 1 -2 31 2 -1 32 3 -2 33 4 -2 34 5 -2 6 25 2 28 7 -2 35 8 -1 38 9 -1 26 10 -2 27 11 -1 29 12 -1 36 13 -1 14 16 1 14 25 1 15 23 1 15 25 1 37 16 -1 17 19 1 17 32 1 18 20 1 18 31 1 19 35 1 20 36 1 21 26 1 21 27 1 22 30 1 22 33 1 37 23 -2 24 30 1 24 37 1 26 29 1 27 38 1 28 34 1 28 37 1 29 36 1 30 34 1 31 32 1 31 33 1 32 38 1 33 35 1 34 35 1 36 38 1', '38 43 H 19.08 -10.76 H 15.07 -10.40 H 13.81 -11.84 H 16.39 -11.85 H 17.40 -8.24 C 23.56 -5.97 C 18.17 -6.31 C 16.39 -7.82 C 12.43 -10.03 O 8.64 -13.85 O 11.18 -9.37 O 11.18 -15.19 O 12.43 -14.46 C 22.35 -8.08 C 21.21 -6.00 C 21.21 -8.80 C 13.81 -9.29 C 15.07 -13.07 C 15.07 -8.56 C 13.81 -13.80 C 9.87 -11.52 C 17.75 -11.22 O 19.97 -6.75 O 19.97 -9.59 C 22.35 -6.68 C 9.87 -13.07 C 11.18 -10.78 C 18.63 -7.69 C 11.17 -13.80 C 18.63 -10.03 C 15.07 -11.52 C 13.81 -10.78 C 16.39 -10.78 C 17.75 -8.83 C 16.39 -9.29 C 12.43 -13.07 C 19.97 -8.15 C 12.43 -11.52 30 1 -2 31 2 -1 32 3 -2 33 4 -2 34 5 -2 6 25 2 28 7 -2 35 8 -1 38 9 -1 26 10 -2 27 11 -1 29 12 -1 36 13 -1 14 16 1 14 25 1 15 23 1 15 25 1 37 16 -1 17 19 1 17 32 1 18 20 1 18 31 1 19 35 1 20 36 1 21 26 1 21 27 1 22 30 1 22 33 1 37 23 -2 24 30 1 24 37 1 26 29 1 27 38 1 28 34 1 28 37 1 29 36 1 30 34 1 31 32 1 31 33 1 32 38 1 33 35 1 34 35 1 36 38 1', '38 43 H 19.08 -10.76 H 15.07 -10.40 H 13.81 -11.84 H 16.39 -11.85 H 17.40 -8.24 C:109 23.56 -5.97 C:16 18.17 -6.31 C:17 16.39 -7.82 C:15 12.43 -10.03 O 8.64 -13.85 O 11.18 -9.37 O 11.18 -15.19 O 12.43 -14.46 C:30 22.35 -8.08 C:66 21.21 -6.00 C:34 21.21 -8.80 C:22 13.81 -9.29 C:29 15.07 -13.07 C:40 15.07 -8.56 C:31 13.81 -13.80 C:37 9.87 -11.52 C:33 17.75 -11.22 O 19.97 -6.75 O 19.97 -9.59 C:145 22.35 -6.68 C:69 9.87 -13.07 C:75 11.18 -10.78 C:42 18.63 -7.69 C:75 11.17 -13.80 C:82 18.63 -10.03 C:36 15.07 -11.52 C:46 13.81 -10.78 C:57 16.39 -10.78 C:64 17.75 -8.83 C:41 16.39 -9.29 C:77 12.43 -13.07 C:110 19.97 -8.15 C:45 12.43 -11.52 30 1 -2 31 2 -1 32 3 -2 33 4 -2 34 5 -2 6 25 2 28 7 -2 35 8 -1 38 9 -1 26 10 -2 27 11 -1 29 12 -1 36 13 -1 14 16 1 14 25 1 15 23 1 15 25 1 37 16 -1 17 19 1 17 32 1 18 20 1 18 31 1 19 35 1 20 36 1 21 26 1 21 27 1 22 30 1 22 33 1 37 23 -2 24 30 1 24 37 1 26 29 1 27 38 1 28 34 1 28 37 1 29 36 1 30 34 1 31 32 1 31 33 1 32 38 1 33 35 1 34 35 1 36 38 1', 'C27H42O6', 462.325, 'P', 'np03_161_4', 1751, '', '', '1', 1, NULL, NULL),
(10023, '', '', 'Steroids', 'Spirostanes', '', '[H][C@:16]46[CH2:15][C@@:14]3([H])[C@:8]2([H])[CH2:7][CH2:6][C@:5]1(O)[CH2:4][C@@H:3](O)[CH2:2][C@@H:1](O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]3([CH3:18])[C@@:17]4([H])[C@H:20]([CH3:21])[C@@:22]5([CH2:23][CH2:24][C:25](=[CH2:27])[CH2:26]O5)O6', '[H][C@]46C[C@@]3([H])[C@]2([H])CC[C@]1(O)C[C@@H](O)C[C@@H](O)[C@]1(C)[C@@]2([H])CC[C@]3(C)[C@@]4([H])[C@H](C)[C@@]5(CCC(=C)CO5)O6', '[H][C@:82]46[CH2:33][C@@:57]3([H])[C@:35]2([H])[CH2:30][CH2:36][C@:76]1(O)[CH2:37][C@@H:68](O)[CH2:40][C@@H:75](O)[C@:45]1([CH3:14])[C@@:46]2([H])[CH2:22][CH2:41][C@:41]3([CH3:17])[C@@:64]4([H])[C@H:43]([CH3:16])[C@@:110]5([CH2:34][CH2:30][C:145](=[CH2:110])[CH2:66]O5)O6', '37 42 H 19.09 -11.15 H 15.08 -10.79 H 13.81 -12.23 H 16.40 -12.24 H 17.41 -8.63 C:27 23.56 -6.36 C:21 18.18 -6.70 C:18 16.40 -8.21 C:19 12.43 -10.42 O 8.64 -14.24 O 11.17 -9.76 O 12.43 -14.85 C:24 22.35 -8.47 C:26 21.21 -6.39 C:23 21.21 -9.19 C:7 15.08 -13.46 C:11 13.81 -9.68 C:6 13.81 -14.19 C:12 15.08 -8.95 C:2 9.87 -11.91 C:4 11.17 -14.19 C:15 17.76 -11.61 O 19.97 -7.14 O 19.97 -9.98 C:25 22.35 -7.07 C:3 9.87 -13.46 C:1 11.18 -11.17 C:20 18.64 -8.08 C:16 18.64 -10.42 C:8 15.08 -11.91 C:9 13.81 -11.17 C:14 16.40 -11.17 C:5 12.43 -13.46 C:17 17.76 -9.22 C:13 16.40 -9.68 C:22 19.97 -8.54 C:10 12.43 -11.91 29 1 -2 30 2 -1 31 3 -2 32 4 -2 34 5 -2 6 25 2 28 7 -2 35 8 -1 37 9 -1 26 10 -1 27 11 -1 33 12 -1 13 15 1 13 25 1 14 23 1 14 25 1 36 15 -1 16 18 1 16 30 1 17 19 1 17 31 1 18 33 1 19 35 1 20 26 1 20 27 1 21 26 1 21 33 1 22 29 1 22 32 1 36 23 -2 24 29 1 24 36 1 27 37 1 28 34 1 28 36 1 29 34 1 30 31 1 30 32 1 31 37 1 32 35 1 33 37 1 34 35 1', '37 42 H 19.09 -11.15 H 15.08 -10.79 H 13.81 -12.23 H 16.40 -12.24 H 17.41 -8.63 C 23.56 -6.36 C 18.18 -6.70 C 16.40 -8.21 C 12.43 -10.42 O 8.64 -14.24 O 11.17 -9.76 O 12.43 -14.85 C 22.35 -8.47 C 21.21 -6.39 C 21.21 -9.19 C 15.08 -13.46 C 13.81 -9.68 C 13.81 -14.19 C 15.08 -8.95 C 9.87 -11.91 C 11.17 -14.19 C 17.76 -11.61 O 19.97 -7.14 O 19.97 -9.98 C 22.35 -7.07 C 9.87 -13.46 C 11.18 -11.17 C 18.64 -8.08 C 18.64 -10.42 C 15.08 -11.91 C 13.81 -11.17 C 16.40 -11.17 C 12.43 -13.46 C 17.76 -9.22 C 16.40 -9.68 C 19.97 -8.54 C 12.43 -11.91 29 1 -2 30 2 -1 31 3 -2 32 4 -2 34 5 -2 6 25 2 28 7 -2 35 8 -1 37 9 -1 26 10 -1 27 11 -1 33 12 -1 13 15 1 13 25 1 14 23 1 14 25 1 36 15 -1 16 18 1 16 30 1 17 19 1 17 31 1 18 33 1 19 35 1 20 26 1 20 27 1 21 26 1 21 33 1 22 29 1 22 32 1 36 23 -2 24 29 1 24 36 1 27 37 1 28 34 1 28 36 1 29 34 1 30 31 1 30 32 1 31 37 1 32 35 1 33 37 1 34 35 1', '37 42 H 19.09 -11.15 H 15.08 -10.79 H 13.81 -12.23 H 16.40 -12.24 H 17.41 -8.63 C:110 23.56 -6.36 C:16 18.18 -6.70 C:17 16.40 -8.21 C:14 12.43 -10.42 O 8.64 -14.24 O 11.17 -9.76 O 12.43 -14.85 C:30 22.35 -8.47 C:66 21.21 -6.39 C:34 21.21 -9.19 C:30 15.08 -13.46 C:22 13.81 -9.68 C:36 13.81 -14.19 C:41 15.08 -8.95 C:40 9.87 -11.91 C:37 11.17 -14.19 C:33 17.76 -11.61 O 19.97 -7.14 O 19.97 -9.98 C:145 22.35 -7.07 C:68 9.87 -13.46 C:75 11.18 -11.17 C:43 18.64 -8.08 C:82 18.64 -10.42 C:35 15.08 -11.91 C:46 13.81 -11.17 C:57 16.40 -11.17 C:76 12.43 -13.46 C:64 17.76 -9.22 C:41 16.40 -9.68 C:110 19.97 -8.54 C:45 12.43 -11.91 29 1 -2 30 2 -1 31 3 -2 32 4 -2 34 5 -2 6 25 2 28 7 -2 35 8 -1 37 9 -1 26 10 -1 27 11 -1 33 12 -1 13 15 1 13 25 1 14 23 1 14 25 1 36 15 -1 16 18 1 16 30 1 17 19 1 17 31 1 18 33 1 19 35 1 20 26 1 20 27 1 21 26 1 21 33 1 22 29 1 22 32 1 36 23 -2 24 29 1 24 36 1 27 37 1 28 34 1 28 36 1 29 34 1 30 31 1 30 32 1 31 37 1 32 35 1 33 37 1 34 35 1', 'C27H42O5', 446.326, 'P', 'np03_161_5', 1751, '', '', '1', 1, NULL, NULL),
(10024, 'Tupichigenin F', '(25S)-Spirost-1b,2b,3b,5b-tetraol', 'Steroids', 'Spirostanes', '', '[H][C@:16]46[CH2:15][C@@:14]3([H])[C@:8]2([H])[CH2:7][CH2:6][C@:5]1(O)[CH2:4][C@@H:3](O)[C@@H:2](O)[C@@H:1](O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]3([CH3:18])[C@@:17]4([H])[C@H:20]([CH3:21])[C@@:22]5([CH2:23][CH2:24][C@H:25]([CH3:27])[CH2:26]O5)O6', '[H][C@]46C[C@@]3([H])[C@]2([H])CC[C@]1(O)C[C@@H](O)[C@@H](O)[C@@H](O)[C@]1(C)[C@@]2([H])CC[C@]3(C)[C@@]4([H])[C@H](C)[C@@]5(CC[C@H](C)CO5)O6', '[H][C@:81]46[CH2:32][C@@:56]3([H])[C@:35]2([H])[CH2:29][CH2:36][C@:75]1(O)[CH2:39][C@@H:72](O)[C@@H:68](O)[C@@H:78](O)[C@:46]1([CH3:14])[C@@:46]2([H])[CH2:22][CH2:40][C@:41]3([CH3:17])[C@@:63]4([H])[C@H:43]([CH3:15])[C@@:110]5([CH2:26][CH2:26][C@H:28]([CH3:16])[CH2:65]O5)O6', '38 43 H 19.14 -11.14 H 15.13 -10.78 H 13.86 -12.22 H 16.45 -12.23 H 17.46 -8.63 C:27 23.60 -6.36 C:21 18.23 -6.70 C:18 16.45 -8.21 C:19 12.48 -10.41 O 8.69 -14.23 O 8.69 -11.16 O 11.23 -9.75 O 12.48 -14.84 C:24 22.39 -8.47 C:23 21.25 -9.19 C:7 15.13 -13.45 C:11 13.86 -9.67 C:6 13.86 -14.18 C:12 15.13 -8.95 C:26 21.25 -6.39 C:4 11.22 -14.18 C:15 17.81 -11.60 O 20.02 -7.14 O 20.02 -9.97 C:25 22.39 -7.07 C:3 9.92 -13.45 C:2 9.92 -11.90 C:20 18.69 -8.08 C:1 11.23 -11.16 C:16 18.69 -10.41 C:8 15.13 -11.90 C:9 13.86 -11.16 C:14 16.45 -11.16 C:5 12.48 -13.45 C:13 16.45 -9.67 C:17 17.81 -9.22 C:22 20.02 -8.54 C:10 12.48 -11.90 30 1 -2 31 2 -1 32 3 -2 33 4 -2 36 5 -2 25 6 -1 28 7 -2 35 8 -1 38 9 -1 26 10 -1 27 11 -1 29 12 -1 34 13 -1 14 15 1 14 25 1 37 15 -1 16 18 1 16 31 1 17 19 1 17 32 1 18 34 1 19 35 1 20 23 1 20 25 1 21 26 1 21 34 1 22 30 1 22 33 1 37 23 -2 24 30 1 24 37 1 26 27 1 27 29 1 28 36 1 28 37 1 29 38 1 30 36 1 31 32 1 31 33 1 32 38 1 33 35 1 34 38 1 35 36 1', '38 43 H 19.14 -11.14 H 15.13 -10.78 H 13.86 -12.22 H 16.45 -12.23 H 17.46 -8.63 C 23.60 -6.36 C 18.23 -6.70 C 16.45 -8.21 C 12.48 -10.41 O 8.69 -14.23 O 8.69 -11.16 O 11.23 -9.75 O 12.48 -14.84 C 22.39 -8.47 C 21.25 -9.19 C 15.13 -13.45 C 13.86 -9.67 C 13.86 -14.18 C 15.13 -8.95 C 21.25 -6.39 C 11.22 -14.18 C 17.81 -11.60 O 20.02 -7.14 O 20.02 -9.97 C 22.39 -7.07 C 9.92 -13.45 C 9.92 -11.90 C 18.69 -8.08 C 11.23 -11.16 C 18.69 -10.41 C 15.13 -11.90 C 13.86 -11.16 C 16.45 -11.16 C 12.48 -13.45 C 16.45 -9.67 C 17.81 -9.22 C 20.02 -8.54 C 12.48 -11.90 30 1 -2 31 2 -1 32 3 -2 33 4 -2 36 5 -2 25 6 -1 28 7 -2 35 8 -1 38 9 -1 26 10 -1 27 11 -1 29 12 -1 34 13 -1 14 15 1 14 25 1 37 15 -1 16 18 1 16 31 1 17 19 1 17 32 1 18 34 1 19 35 1 20 23 1 20 25 1 21 26 1 21 34 1 22 30 1 22 33 1 37 23 -2 24 30 1 24 37 1 26 27 1 27 29 1 28 36 1 28 37 1 29 38 1 30 36 1 31 32 1 31 33 1 32 38 1 33 35 1 34 38 1 35 36 1', '38 43 H 19.14 -11.14 H 15.13 -10.78 H 13.86 -12.22 H 16.45 -12.23 H 17.46 -8.63 C:16 23.60 -6.36 C:15 18.23 -6.70 C:17 16.45 -8.21 C:14 12.48 -10.41 O 8.69 -14.23 O 8.69 -11.16 O 11.23 -9.75 O 12.48 -14.84 C:26 22.39 -8.47 C:26 21.25 -9.19 C:29 15.13 -13.45 C:22 13.86 -9.67 C:36 13.86 -14.18 C:40 15.13 -8.95 C:65 21.25 -6.39 C:39 11.22 -14.18 C:32 17.81 -11.60 O 20.02 -7.14 O 20.02 -9.97 C:28 22.39 -7.07 C:72 9.92 -13.45 C:68 9.92 -11.90 C:43 18.69 -8.08 C:78 11.23 -11.16 C:81 18.69 -10.41 C:35 15.13 -11.90 C:46 13.86 -11.16 C:56 16.45 -11.16 C:75 12.48 -13.45 C:41 16.45 -9.67 C:63 17.81 -9.22 C:110 20.02 -8.54 C:46 12.48 -11.90 30 1 -2 31 2 -1 32 3 -2 33 4 -2 36 5 -2 25 6 -1 28 7 -2 35 8 -1 38 9 -1 26 10 -1 27 11 -1 29 12 -1 34 13 -1 14 15 1 14 25 1 37 15 -1 16 18 1 16 31 1 17 19 1 17 32 1 18 34 1 19 35 1 20 23 1 20 25 1 21 26 1 21 34 1 22 30 1 22 33 1 37 23 -2 24 30 1 24 37 1 26 27 1 27 29 1 28 36 1 28 37 1 29 38 1 30 36 1 31 32 1 31 33 1 32 38 1 33 35 1 34 38 1 35 36 1', 'C27H44O6', 464.325, 'P', 'np03_161_6', 1751, '', '', '1', 1, NULL, NULL),
(10025, 'Tupipregnenolone', '1b,3a-Dihydroxypregna-5,16-dien-20-one', 'Steroids', 'Pregnanes', '', '[H][C@@:8]23[CH2:7][CH:6]=[C:5]1[CH2:4][C@H:3](O)[CH2:2][C@@H:1](O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]4([CH3:18])[C:17]([C:20]([CH3:21])=O)=[CH:16][CH2:15][C@@:14]34[H]', '[H][C@@]23CC=C1C[C@H](O)C[C@@H](O)[C@]1(C)[C@@]2([H])CC[C@]4(C)C(C(C)=O)=CC[C@@]34[H]', '[H][C@@:32]23[CH2:32][CH:124]=[C:141]1[CH2:41][C@H:67](O)[CH2:41][C@@H:75](O)[C@:46]1([CH3:13])[C@@:52]2([H])[CH2:24][CH2:36][C@:45]4([CH3:16])[C:156]([C:196]([CH3:27])=O)=[CH:145][CH2:33][C@@:57]34[H]', '27 30 H 17.00 -10.86 H 18.29 -12.28 H 15.73 -12.27 C:21 19.09 -6.94 C:18 18.27 -8.37 C:19 14.44 -10.51 O 21.40 -7.69 O 10.80 -14.18 O 13.20 -9.82 C:6 15.73 -14.14 C:16 20.43 -10.51 C:7 17.00 -13.43 C:15 19.59 -11.64 C:11 15.73 -9.81 C:12 17.00 -9.07 C:4 13.20 -14.14 C:2 11.97 -11.94 C:20 20.04 -7.99 C:5 14.44 -13.43 C:17 19.59 -9.35 C:3 11.97 -13.43 C:1 13.20 -11.21 C:8 17.00 -11.94 C:14 18.29 -11.21 C:9 15.73 -11.21 C:13 18.29 -9.81 C:10 14.44 -11.94 23 1 -1 24 2 -2 25 3 -2 4 18 1 26 5 -1 27 6 -1 7 18 2 21 8 -2 22 9 -1 10 12 1 10 19 2 11 13 1 11 20 2 12 23 1 13 24 1 14 15 1 14 25 1 15 26 1 16 19 1 16 21 1 17 21 1 17 22 1 18 20 1 19 27 1 20 26 1 22 27 1 23 24 1 23 25 1 24 26 1 25 27 1', '27 30 H 17.00 -10.86 H 18.29 -12.28 H 15.73 -12.27 C 19.09 -6.94 C 18.27 -8.37 C 14.44 -10.51 O 21.40 -7.69 O 10.80 -14.18 O 13.20 -9.82 C 15.73 -14.14 C 20.43 -10.51 C 17.00 -13.43 C 19.59 -11.64 C 15.73 -9.81 C 17.00 -9.07 C 13.20 -14.14 C 11.97 -11.94 C 20.04 -7.99 C 14.44 -13.43 C 19.59 -9.35 C 11.97 -13.43 C 13.20 -11.21 C 17.00 -11.94 C 18.29 -11.21 C 15.73 -11.21 C 18.29 -9.81 C 14.44 -11.94 23 1 -1 24 2 -2 25 3 -2 4 18 1 26 5 -1 27 6 -1 7 18 2 21 8 -2 22 9 -1 10 12 1 10 19 2 11 13 1 11 20 2 12 23 1 13 24 1 14 15 1 14 25 1 15 26 1 16 19 1 16 21 1 17 21 1 17 22 1 18 20 1 19 27 1 20 26 1 22 27 1 23 24 1 23 25 1 24 26 1 25 27 1', '27 30 H 17.00 -10.86 H 18.29 -12.28 H 15.73 -12.27 C:27 19.09 -6.94 C:16 18.27 -8.37 C:13 14.44 -10.51 O 21.40 -7.69 O 10.80 -14.18 O 13.20 -9.82 C:124 15.73 -14.14 C:145 20.43 -10.51 C:32 17.00 -13.43 C:33 19.59 -11.64 C:24 15.73 -9.81 C:36 17.00 -9.07 C:41 13.20 -14.14 C:41 11.97 -11.94 C:196 20.04 -7.99 C:141 14.44 -13.43 C:156 19.59 -9.35 C:67 11.97 -13.43 C:75 13.20 -11.21 C:32 17.00 -11.94 C:57 18.29 -11.21 C:52 15.73 -11.21 C:45 18.29 -9.81 C:46 14.44 -11.94 23 1 -1 24 2 -2 25 3 -2 4 18 1 26 5 -1 27 6 -1 7 18 2 21 8 -2 22 9 -1 10 12 1 10 19 2 11 13 1 11 20 2 12 23 1 13 24 1 14 15 1 14 25 1 15 26 1 16 19 1 16 21 1 17 21 1 17 22 1 18 20 1 19 27 1 20 26 1 22 27 1 23 24 1 23 25 1 24 26 1 25 27 1', 'C21H30O3', 330.247, 'P', 'np03_161_7', 1751, '', '', '1', 1, NULL, NULL),
(10026, '3-Epiruscogenin', '(25R)-Spirost-5-en-1b,3a-diol', 'Steroids', 'Spirostanes', '', '[H][C@:16]46[CH2:15][C@@:14]3([H])[C@:8]2([H])[CH2:7][CH:6]=[C:5]1[CH2:4][C@H:3](O)[CH2:2][C@@H:1](O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]3([CH3:18])[C@@:17]4([H])[C@H:20]([CH3:21])[C@@:22]5([CH2:23][CH2:24][C@@H:25]([CH3:27])[CH2:26]O5)O6', '[H][C@]46C[C@@]3([H])[C@]2([H])CC=C1C[C@H](O)C[C@@H](O)[C@]1(C)[C@@]2([H])CC[C@]3(C)[C@@]4([H])[C@H](C)[C@@]5(CC[C@@H](C)CO5)O6', '[H][C@:81]46[CH2:32][C@@:57]3([H])[C@:32]2([H])[CH2:32][CH:125]=[C:140]1[CH2:41][C@H:67](O)[CH2:41][C@@H:75](O)[C@:45]1([CH3:13])[C@@:51]2([H])[CH2:24][CH2:41][C@:40]3([CH3:17])[C@@:63]4([H])[C@H:42]([CH3:15])[C@@:109]5([CH2:33][CH2:29][C@@H:31]([CH3:17])[CH2:67]O5)O6', '36 41 H 19.11 -11.43 H 15.09 -11.07 H 13.82 -12.51 H 16.41 -12.52 H 17.42 -8.92 C:27 23.57 -6.65 C:21 18.19 -6.99 C:18 16.41 -8.50 C:19 12.44 -10.70 O 8.64 -14.52 O 11.17 -10.04 C:6 13.82 -14.47 C:7 15.09 -13.74 C:24 22.36 -8.76 C:26 21.22 -6.68 C:23 21.22 -9.48 C:11 13.82 -9.96 C:12 15.09 -9.24 C:4 11.17 -14.47 C:2 9.87 -12.19 C:15 17.77 -11.89 O 19.99 -7.43 O 19.99 -10.26 C:5 12.44 -13.74 C:25 22.36 -7.36 C:3 9.87 -13.74 C:1 11.17 -11.45 C:20 18.66 -8.37 C:16 18.66 -10.70 C:8 15.09 -12.19 C:9 13.82 -11.45 C:14 16.41 -11.45 C:13 16.41 -9.96 C:17 17.77 -9.51 C:10 12.44 -12.19 C:22 19.99 -8.83 29 1 -2 30 2 -1 31 3 -2 32 4 -2 34 5 -2 25 6 -2 28 7 -2 33 8 -1 35 9 -1 26 10 -2 27 11 -1 12 13 1 12 24 2 13 30 1 14 16 1 14 25 1 15 22 1 15 25 1 36 16 -1 17 18 1 17 31 1 18 33 1 19 24 1 19 26 1 20 26 1 20 27 1 21 29 1 21 32 1 36 22 -2 23 29 1 23 36 1 24 35 1 27 35 1 28 34 1 28 36 1 29 34 1 30 31 1 30 32 1 31 35 1 32 33 1 33 34 1', '36 41 H 19.11 -11.43 H 15.09 -11.07 H 13.82 -12.51 H 16.41 -12.52 H 17.42 -8.92 C 23.57 -6.65 C 18.19 -6.99 C 16.41 -8.50 C 12.44 -10.70 O 8.64 -14.52 O 11.17 -10.04 C 13.82 -14.47 C 15.09 -13.74 C 22.36 -8.76 C 21.22 -6.68 C 21.22 -9.48 C 13.82 -9.96 C 15.09 -9.24 C 11.17 -14.47 C 9.87 -12.19 C 17.77 -11.89 O 19.99 -7.43 O 19.99 -10.26 C 12.44 -13.74 C 22.36 -7.36 C 9.87 -13.74 C 11.17 -11.45 C 18.66 -8.37 C 18.66 -10.70 C 15.09 -12.19 C 13.82 -11.45 C 16.41 -11.45 C 16.41 -9.96 C 17.77 -9.51 C 12.44 -12.19 C 19.99 -8.83 29 1 -2 30 2 -1 31 3 -2 32 4 -2 34 5 -2 25 6 -2 28 7 -2 33 8 -1 35 9 -1 26 10 -2 27 11 -1 12 13 1 12 24 2 13 30 1 14 16 1 14 25 1 15 22 1 15 25 1 36 16 -1 17 18 1 17 31 1 18 33 1 19 24 1 19 26 1 20 26 1 20 27 1 21 29 1 21 32 1 36 22 -2 23 29 1 23 36 1 24 35 1 27 35 1 28 34 1 28 36 1 29 34 1 30 31 1 30 32 1 31 35 1 32 33 1 33 34 1', '36 41 H 19.11 -11.43 H 15.09 -11.07 H 13.82 -12.51 H 16.41 -12.52 H 17.42 -8.92 C:17 23.57 -6.65 C:15 18.19 -6.99 C:17 16.41 -8.50 C:13 12.44 -10.70 O 8.64 -14.52 O 11.17 -10.04 C:125 13.82 -14.47 C:32 15.09 -13.74 C:29 22.36 -8.76 C:67 21.22 -6.68 C:33 21.22 -9.48 C:24 13.82 -9.96 C:41 15.09 -9.24 C:41 11.17 -14.47 C:41 9.87 -12.19 C:32 17.77 -11.89 O 19.99 -7.43 O 19.99 -10.26 C:140 12.44 -13.74 C:31 22.36 -7.36 C:67 9.87 -13.74 C:75 11.17 -11.45 C:42 18.66 -8.37 C:81 18.66 -10.70 C:32 15.09 -12.19 C:51 13.82 -11.45 C:57 16.41 -11.45 C:40 16.41 -9.96 C:63 17.77 -9.51 C:45 12.44 -12.19 C:109 19.99 -8.83 29 1 -2 30 2 -1 31 3 -2 32 4 -2 34 5 -2 25 6 -2 28 7 -2 33 8 -1 35 9 -1 26 10 -2 27 11 -1 12 13 1 12 24 2 13 30 1 14 16 1 14 25 1 15 22 1 15 25 1 36 16 -1 17 18 1 17 31 1 18 33 1 19 24 1 19 26 1 20 26 1 20 27 1 21 29 1 21 32 1 36 22 -2 23 29 1 23 36 1 24 35 1 27 35 1 28 34 1 28 36 1 29 34 1 30 31 1 30 32 1 31 35 1 32 33 1 33 34 1', 'C27H42O4', 430.326, 'P', 'np03_161_8', 1751, '', '', '1', 1, NULL, NULL),
(10027, '3-Epineoruscogenin', 'Spirost-5,25(27)-dien-1b,3a-diol', 'Steroids', 'Spirostanes', '', '[H][C@:16]46[CH2:15][C@@:14]3([H])[C@:8]2([H])[CH2:7][CH:6]=[C:5]1[CH2:4][C@H:3](O)[CH2:2][C@@H:1](O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]3([CH3:18])[C@@:17]4([H])[C@H:20]([CH3:21])[C@@:22]5([CH2:23][CH2:24][C:25](=[CH2:27])[CH2:26]O5)O6', '[H][C@]46C[C@@]3([H])[C@]2([H])CC=C1C[C@H](O)C[C@@H](O)[C@]1(C)[C@@]2([H])CC[C@]3(C)[C@@]4([H])[C@H](C)[C@@]5(CCC(=C)CO5)O6', '[H][C@:81]46[CH2:32][C@@:57]3([H])[C@:32]2([H])[CH2:33][CH:125]=[C:140]1[CH2:41][C@H:67](O)[CH2:41][C@@H:75](O)[C@:45]1([CH3:13])[C@@:51]2([H])[CH2:24][CH2:41][C@:40]3([CH3:17])[C@@:63]4([H])[C@H:42]([CH3:15])[C@@:109]5([CH2:33][CH2:29][C:145](=[CH2:109])[CH2:65]O5)O6', '36 41 H 19.14 -11.43 H 15.13 -11.06 H 13.86 -12.49 H 16.44 -12.49 H 17.45 -8.91 C:27 23.60 -6.67 C:21 18.22 -6.98 C:18 16.44 -8.49 C:19 12.48 -10.69 O 8.68 -14.50 O 11.21 -10.03 C:6 13.86 -14.45 C:24 22.40 -8.75 C:7 15.13 -13.72 C:26 21.25 -6.67 C:23 21.25 -9.50 C:11 13.86 -9.95 C:12 15.13 -9.23 C:4 11.21 -14.50 C:2 9.91 -12.17 C:15 17.80 -11.87 O 20.02 -7.42 O 20.02 -10.25 C:25 22.40 -7.35 C:5 12.48 -13.72 C:3 9.91 -13.72 C:1 11.21 -11.43 C:20 18.69 -8.36 C:16 18.69 -10.69 C:8 15.13 -12.17 C:9 13.86 -11.43 C:14 16.44 -11.43 C:17 17.80 -9.50 C:13 16.44 -9.95 C:10 12.48 -12.17 C:22 20.02 -8.82 29 1 -2 30 2 -1 31 3 -2 32 4 -2 33 5 -2 6 24 2 28 7 -2 34 8 -1 35 9 -1 26 10 -2 27 11 -1 12 14 1 12 25 2 13 16 1 13 24 1 14 30 1 15 22 1 15 24 1 36 16 -1 17 18 1 17 31 1 18 34 1 19 25 1 19 26 1 20 26 1 20 27 1 21 29 1 21 32 1 36 22 -2 23 29 1 23 36 1 25 35 1 27 35 1 28 33 1 28 36 1 29 33 1 30 31 1 30 32 1 31 35 1 32 34 1 33 34 1', '36 41 H 19.14 -11.43 H 15.13 -11.06 H 13.86 -12.49 H 16.44 -12.49 H 17.45 -8.91 C 23.60 -6.67 C 18.22 -6.98 C 16.44 -8.49 C 12.48 -10.69 O 8.68 -14.50 O 11.21 -10.03 C 13.86 -14.45 C 22.40 -8.75 C 15.13 -13.72 C 21.25 -6.67 C 21.25 -9.50 C 13.86 -9.95 C 15.13 -9.23 C 11.21 -14.50 C 9.91 -12.17 C 17.80 -11.87 O 20.02 -7.42 O 20.02 -10.25 C 22.40 -7.35 C 12.48 -13.72 C 9.91 -13.72 C 11.21 -11.43 C 18.69 -8.36 C 18.69 -10.69 C 15.13 -12.17 C 13.86 -11.43 C 16.44 -11.43 C 17.80 -9.50 C 16.44 -9.95 C 12.48 -12.17 C 20.02 -8.82 29 1 -2 30 2 -1 31 3 -2 32 4 -2 33 5 -2 6 24 2 28 7 -2 34 8 -1 35 9 -1 26 10 -2 27 11 -1 12 14 1 12 25 2 13 16 1 13 24 1 14 30 1 15 22 1 15 24 1 36 16 -1 17 18 1 17 31 1 18 34 1 19 25 1 19 26 1 20 26 1 20 27 1 21 29 1 21 32 1 36 22 -2 23 29 1 23 36 1 25 35 1 27 35 1 28 33 1 28 36 1 29 33 1 30 31 1 30 32 1 31 35 1 32 34 1 33 34 1', '36 41 H 19.14 -11.43 H 15.13 -11.06 H 13.86 -12.49 H 16.44 -12.49 H 17.45 -8.91 C:109 23.60 -6.67 C:15 18.22 -6.98 C:17 16.44 -8.49 C:13 12.48 -10.69 O 8.68 -14.50 O 11.21 -10.03 C:125 13.86 -14.45 C:29 22.40 -8.75 C:33 15.13 -13.72 C:65 21.25 -6.67 C:33 21.25 -9.50 C:24 13.86 -9.95 C:41 15.13 -9.23 C:41 11.21 -14.50 C:41 9.91 -12.17 C:32 17.80 -11.87 O 20.02 -7.42 O 20.02 -10.25 C:145 22.40 -7.35 C:140 12.48 -13.72 C:67 9.91 -13.72 C:75 11.21 -11.43 C:42 18.69 -8.36 C:81 18.69 -10.69 C:32 15.13 -12.17 C:51 13.86 -11.43 C:57 16.44 -11.43 C:63 17.80 -9.50 C:40 16.44 -9.95 C:45 12.48 -12.17 C:109 20.02 -8.82 29 1 -2 30 2 -1 31 3 -2 32 4 -2 33 5 -2 6 24 2 28 7 -2 34 8 -1 35 9 -1 26 10 -2 27 11 -1 12 14 1 12 25 2 13 16 1 13 24 1 14 30 1 15 22 1 15 24 1 36 16 -1 17 18 1 17 31 1 18 34 1 19 25 1 19 26 1 20 26 1 20 27 1 21 29 1 21 32 1 36 22 -2 23 29 1 23 36 1 25 35 1 27 35 1 28 33 1 28 36 1 29 33 1 30 31 1 30 32 1 31 35 1 32 34 1 33 34 1', 'C27H40O4', 428.326, 'P', 'np03_161_9', 1751, '', '', '1', 1, NULL, NULL),
(10028, 'Tupichigenin Aa', '', 'Steroids', 'Spirostanes', '', '[H][C@:16]46[CH2:15][C@@:14]3([H])[C@:8]2([H])[CH2:7][CH2:6][C@:5]1(O)[CH2:4][C@@H:3](O[C:3001]([CH3:3002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[C@@H:1](O[C:1001]([CH3:1002])=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]3([CH3:18])[C@@:17]4([H])[C@H:20]([CH3:21])[C@@:22]5([CH2:23][CH2:24][C:25](=[CH2:27])[CH2:26]O5)O6', '[H][C@]46C[C@@]3([H])[C@]2([H])CC[C@]1(O)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)[C@@]2([H])CC[C@]3(C)[C@@]4([H])[C@H](C)[C@@]5(CCC(=C)CO5)O6', '[H][C@:81]46[CH2:32][C@@:56]3([H])[C@:35]2([H])[CH2:30][CH2:37][C@:75]1(O)[CH2:40][C@@H:70](O[C:170]([CH3:21])=O)[C@@H:68](O[C:170]([CH3:21])=O)[C@@H:73](O[C:170]([CH3:21])=O)[C@:46]1([CH3:13])[C@@:46]2([H])[CH2:22][CH2:40][C@:41]3([CH3:16])[C@@:63]4([H])[C@H:42]([CH3:15])[C@@:110]5([CH2:35][CH2:30][C:144](=[CH2:109])[CH2:65]O5)O6', '47 52 H 20.30 -10.35 H 16.31 -9.99 H 15.04 -11.44 H 17.62 -11.45 H 18.63 -7.84 C:27 24.77 -5.57 C:3002 8.66 -15.56 C:2002 7.44 -10.27 C:1002 11.21 -6.86 C:21 19.39 -5.91 C:18 17.62 -7.42 C:19 13.66 -9.63 O 11.08 -15.54 O 8.66 -12.42 O 10.00 -8.97 O 13.66 -14.06 C:24 23.56 -7.68 C:26 22.42 -5.60 C:23 22.42 -8.40 C:7 16.31 -12.67 C:11 15.04 -8.88 C:6 15.04 -13.40 C:12 16.31 -8.16 C:4 12.39 -13.40 C:15 18.97 -10.82 O 21.18 -6.35 O 9.87 -13.45 O 9.87 -10.37 O 12.39 -8.96 O 21.18 -9.19 C:25 23.56 -6.28 C:3001 9.87 -14.85 C:2001 8.66 -11.02 C:1001 11.21 -8.26 C:20 19.85 -7.29 C:3 11.08 -12.67 C:2 11.08 -11.12 C:1 12.39 -10.37 C:16 19.85 -9.63 C:8 16.31 -11.12 C:9 15.04 -10.37 C:14 17.62 -10.37 C:17 18.97 -8.43 C:5 13.66 -12.67 C:13 17.62 -8.88 C:22 21.18 -7.75 C:10 13.66 -11.12 39 1 -2 40 2 -1 41 3 -2 42 4 -2 43 5 -2 6 31 2 7 32 1 8 33 1 9 34 1 35 10 -2 45 11 -1 47 12 -1 13 32 2 14 33 2 15 34 2 44 16 -1 17 19 1 17 31 1 18 26 1 18 31 1 46 19 -1 20 22 1 20 40 1 21 23 1 21 41 1 22 44 1 23 45 1 24 36 1 24 44 1 25 39 1 25 42 1 46 26 -2 27 32 1 36 27 -1 28 33 1 37 28 -1 29 34 1 38 29 -1 30 39 1 30 46 1 35 43 1 35 46 1 36 37 1 37 38 1 38 47 1 39 43 1 40 41 1 40 42 1 41 47 1 42 45 1 43 45 1 44 47 1', '47 52 H 20.30 -10.35 H 16.31 -9.99 H 15.04 -11.44 H 17.62 -11.45 H 18.63 -7.84 C 24.77 -5.57 C 8.66 -15.56 C 7.44 -10.27 C 11.21 -6.86 C 19.39 -5.91 C 17.62 -7.42 C 13.66 -9.63 O 11.08 -15.54 O 8.66 -12.42 O 10.00 -8.97 O 13.66 -14.06 C 23.56 -7.68 C 22.42 -5.60 C 22.42 -8.40 C 16.31 -12.67 C 15.04 -8.88 C 15.04 -13.40 C 16.31 -8.16 C 12.39 -13.40 C 18.97 -10.82 O 21.18 -6.35 O 9.87 -13.45 O 9.87 -10.37 O 12.39 -8.96 O 21.18 -9.19 C 23.56 -6.28 C 9.87 -14.85 C 8.66 -11.02 C 11.21 -8.26 C 19.85 -7.29 C 11.08 -12.67 C 11.08 -11.12 C 12.39 -10.37 C 19.85 -9.63 C 16.31 -11.12 C 15.04 -10.37 C 17.62 -10.37 C 18.97 -8.43 C 13.66 -12.67 C 17.62 -8.88 C 21.18 -7.75 C 13.66 -11.12 39 1 -2 40 2 -1 41 3 -2 42 4 -2 43 5 -2 6 31 2 7 32 1 8 33 1 9 34 1 35 10 -2 45 11 -1 47 12 -1 13 32 2 14 33 2 15 34 2 44 16 -1 17 19 1 17 31 1 18 26 1 18 31 1 46 19 -1 20 22 1 20 40 1 21 23 1 21 41 1 22 44 1 23 45 1 24 36 1 24 44 1 25 39 1 25 42 1 46 26 -2 27 32 1 36 27 -1 28 33 1 37 28 -1 29 34 1 38 29 -1 30 39 1 30 46 1 35 43 1 35 46 1 36 37 1 37 38 1 38 47 1 39 43 1 40 41 1 40 42 1 41 47 1 42 45 1 43 45 1 44 47 1', '47 52 H 20.30 -10.35 H 16.31 -9.99 H 15.04 -11.44 H 17.62 -11.45 H 18.63 -7.84 C:109 24.77 -5.57 C:21 8.66 -15.56 C:21 7.44 -10.27 C:21 11.21 -6.86 C:15 19.39 -5.91 C:16 17.62 -7.42 C:13 13.66 -9.63 O 11.08 -15.54 O 8.66 -12.42 O 10.00 -8.97 O 13.66 -14.06 C:30 23.56 -7.68 C:65 22.42 -5.60 C:35 22.42 -8.40 C:30 16.31 -12.67 C:22 15.04 -8.88 C:37 15.04 -13.40 C:40 16.31 -8.16 C:40 12.39 -13.40 C:32 18.97 -10.82 O 21.18 -6.35 O 9.87 -13.45 O 9.87 -10.37 O 12.39 -8.96 O 21.18 -9.19 C:144 23.56 -6.28 C:170 9.87 -14.85 C:170 8.66 -11.02 C:170 11.21 -8.26 C:42 19.85 -7.29 C:70 11.08 -12.67 C:68 11.08 -11.12 C:73 12.39 -10.37 C:81 19.85 -9.63 C:35 16.31 -11.12 C:46 15.04 -10.37 C:56 17.62 -10.37 C:63 18.97 -8.43 C:75 13.66 -12.67 C:41 17.62 -8.88 C:110 21.18 -7.75 C:46 13.66 -11.12 39 1 -2 40 2 -1 41 3 -2 42 4 -2 43 5 -2 6 31 2 7 32 1 8 33 1 9 34 1 35 10 -2 45 11 -1 47 12 -1 13 32 2 14 33 2 15 34 2 44 16 -1 17 19 1 17 31 1 18 26 1 18 31 1 46 19 -1 20 22 1 20 40 1 21 23 1 21 41 1 22 44 1 23 45 1 24 36 1 24 44 1 25 39 1 25 42 1 46 26 -2 27 32 1 36 27 -1 28 33 1 37 28 -1 29 34 1 38 29 -1 30 39 1 30 46 1 35 43 1 35 46 1 36 37 1 37 38 1 38 47 1 39 43 1 40 41 1 40 42 1 41 47 1 42 45 1 43 45 1 44 47 1', 'C33H48O9', 588.387, 'P', 'np03_161_13a', 1751, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(10029, 'Tupichigenin Ab', '', 'Steroids', 'Spirostanes', '', '[H][C@:16]46[CH2:15][C@@:14]3([H])[C@:8]2([H])[CH2:7][CH2:6][C@:5]1(O)[CH2:4][C@@H:3](O[C:3001]([CH3:3002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[C@@H:1](O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]3([CH3:18])[C@@:17]4([H])[C@H:20]([CH3:21])[C@@:22]5([CH2:23][CH2:24][C:25](=[CH2:27])[CH2:26]O5)O6', '[H][C@]46C[C@@]3([H])[C@]2([H])CC[C@]1(O)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O)[C@]1(C)[C@@]2([H])CC[C@]3(C)[C@@]4([H])[C@H](C)[C@@]5(CCC(=C)CO5)O6', '[H][C@:81]46[CH2:33][C@@:55]3([H])[C@:35]2([H])[CH2:28][CH2:36][C@:74]1(O)[CH2:39][C@@H:70](O[C:171]([CH3:21])=O)[C@@H:69](O[C:171]([CH3:21])=O)[C@@H:74](O)[C@:45]1([CH3:13])[C@@:45]2([H])[CH2:21][CH2:40][C@:40]3([CH3:16])[C@@:62]4([H])[C@H:41]([CH3:14])[C@@:109]5([CH2:34][CH2:32][C:144](=[CH2:109])[CH2:65]O5)O6', '44 49 H 20.32 -10.35 H 16.34 -9.97 H 15.07 -11.42 H 17.65 -11.42 H 18.66 -7.83 C:27 24.79 -5.59 C:3002 8.70 -15.54 C:2002 7.48 -10.25 C:21 19.42 -5.90 C:18 17.65 -7.41 C:19 13.69 -9.62 O 11.12 -15.54 O 8.70 -12.40 O 12.43 -8.95 O 13.69 -14.04 C:24 23.58 -7.67 C:26 22.44 -5.59 C:23 22.44 -8.42 C:7 16.34 -12.65 C:11 15.07 -8.87 C:6 15.07 -13.43 C:12 16.34 -8.15 C:4 12.43 -13.38 C:15 19.00 -10.80 O 21.20 -6.34 O 9.91 -13.43 O 9.91 -10.35 O 21.20 -9.18 C:25 23.58 -6.27 C:3001 9.91 -14.83 C:2001 8.70 -11.00 C:20 19.88 -7.28 C:3 11.12 -12.65 C:1 12.43 -10.35 C:2 11.12 -11.10 C:16 19.88 -9.62 C:8 16.34 -11.10 C:9 15.07 -10.35 C:14 17.65 -10.35 C:17 19.00 -8.42 C:5 13.69 -12.65 C:13 17.65 -8.87 C:22 21.20 -7.74 C:10 13.69 -11.10 36 1 -2 37 2 -1 38 3 -2 39 4 -2 40 5 -2 6 29 2 7 30 1 8 31 1 32 9 -2 42 10 -1 44 11 -1 12 30 2 13 31 2 34 14 -1 41 15 -1 16 18 1 16 29 1 17 25 1 17 29 1 43 18 -1 19 21 1 19 37 1 20 22 1 20 38 1 21 41 1 22 42 1 23 33 1 23 41 1 24 36 1 24 39 1 43 25 -2 26 30 1 33 26 -1 27 31 1 35 27 -1 28 36 1 28 43 1 32 40 1 32 43 1 33 35 1 34 35 1 34 44 1 36 40 1 37 38 1 37 39 1 38 44 1 39 42 1 40 42 1 41 44 1', '44 49 H 20.32 -10.35 H 16.34 -9.97 H 15.07 -11.42 H 17.65 -11.42 H 18.66 -7.83 C 24.79 -5.59 C 8.70 -15.54 C 7.48 -10.25 C 19.42 -5.90 C 17.65 -7.41 C 13.69 -9.62 O 11.12 -15.54 O 8.70 -12.40 O 12.43 -8.95 O 13.69 -14.04 C 23.58 -7.67 C 22.44 -5.59 C 22.44 -8.42 C 16.34 -12.65 C 15.07 -8.87 C 15.07 -13.43 C 16.34 -8.15 C 12.43 -13.38 C 19.00 -10.80 O 21.20 -6.34 O 9.91 -13.43 O 9.91 -10.35 O 21.20 -9.18 C 23.58 -6.27 C 9.91 -14.83 C 8.70 -11.00 C 19.88 -7.28 C 11.12 -12.65 C 12.43 -10.35 C 11.12 -11.10 C 19.88 -9.62 C 16.34 -11.10 C 15.07 -10.35 C 17.65 -10.35 C 19.00 -8.42 C 13.69 -12.65 C 17.65 -8.87 C 21.20 -7.74 C 13.69 -11.10 36 1 -2 37 2 -1 38 3 -2 39 4 -2 40 5 -2 6 29 2 7 30 1 8 31 1 32 9 -2 42 10 -1 44 11 -1 12 30 2 13 31 2 34 14 -1 41 15 -1 16 18 1 16 29 1 17 25 1 17 29 1 43 18 -1 19 21 1 19 37 1 20 22 1 20 38 1 21 41 1 22 42 1 23 33 1 23 41 1 24 36 1 24 39 1 43 25 -2 26 30 1 33 26 -1 27 31 1 35 27 -1 28 36 1 28 43 1 32 40 1 32 43 1 33 35 1 34 35 1 34 44 1 36 40 1 37 38 1 37 39 1 38 44 1 39 42 1 40 42 1 41 44 1', '44 49 H 20.32 -10.35 H 16.34 -9.97 H 15.07 -11.42 H 17.65 -11.42 H 18.66 -7.83 C:109 24.79 -5.59 C:21 8.70 -15.54 C:21 7.48 -10.25 C:14 19.42 -5.90 C:16 17.65 -7.41 C:13 13.69 -9.62 O 11.12 -15.54 O 8.70 -12.40 O 12.43 -8.95 O 13.69 -14.04 C:32 23.58 -7.67 C:65 22.44 -5.59 C:34 22.44 -8.42 C:28 16.34 -12.65 C:21 15.07 -8.87 C:36 15.07 -13.43 C:40 16.34 -8.15 C:39 12.43 -13.38 C:33 19.00 -10.80 O 21.20 -6.34 O 9.91 -13.43 O 9.91 -10.35 O 21.20 -9.18 C:144 23.58 -6.27 C:171 9.91 -14.83 C:171 8.70 -11.00 C:41 19.88 -7.28 C:70 11.12 -12.65 C:74 12.43 -10.35 C:69 11.12 -11.10 C:81 19.88 -9.62 C:35 16.34 -11.10 C:45 15.07 -10.35 C:55 17.65 -10.35 C:62 19.00 -8.42 C:74 13.69 -12.65 C:40 17.65 -8.87 C:109 21.20 -7.74 C:45 13.69 -11.10 36 1 -2 37 2 -1 38 3 -2 39 4 -2 40 5 -2 6 29 2 7 30 1 8 31 1 32 9 -2 42 10 -1 44 11 -1 12 30 2 13 31 2 34 14 -1 41 15 -1 16 18 1 16 29 1 17 25 1 17 29 1 43 18 -1 19 21 1 19 37 1 20 22 1 20 38 1 21 41 1 22 42 1 23 33 1 23 41 1 24 36 1 24 39 1 43 25 -2 26 30 1 33 26 -1 27 31 1 35 27 -1 28 36 1 28 43 1 32 40 1 32 43 1 33 35 1 34 35 1 34 44 1 36 40 1 37 38 1 37 39 1 38 44 1 39 42 1 40 42 1 41 44 1', 'C31H46O8', 546.367, 'P', 'np03_161_13b', 1751, '', '', '1', 1, NULL, NULL),
(10030, 'Tupichigenin Ac', '', 'Steroids', 'Spirostanes', '', '[H][C@:16]46[CH2:15][C@@:14]3([H])[C@:8]2([H])[CH2:7][CH2:6][C@:5]1(O)[CH2:4][C@@H:3](O)[C@@H:2](O[C:2001]([CH3:2002])=O)[C@@H:1](O[C:1001]([CH3:1002])=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]3([CH3:18])[C@@:17]4([H])[C@H:20]([CH3:21])[C@@:22]5([CH2:23][CH2:24][C:25](=[CH2:27])[CH2:26]O5)O6', '[H][C@]46C[C@@]3([H])[C@]2([H])CC[C@]1(O)C[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)[C@@]2([H])CC[C@]3(C)[C@@]4([H])[C@H](C)[C@@]5(CCC(=C)CO5)O6', '[H][C@:81]46[CH2:32][C@@:56]3([H])[C@:35]2([H])[CH2:29][CH2:36][C@:75]1(O)[CH2:38][C@@H:71](O)[C@@H:70](O[C:171]([CH3:21])=O)[C@@H:74](O[C:171]([CH3:21])=O)[C@:46]1([CH3:13])[C@@:47]2([H])[CH2:22][CH2:41][C@:41]3([CH3:16])[C@@:63]4([H])[C@H:42]([CH3:15])[C@@:110]5([CH2:33][CH2:29][C:144](=[CH2:109])[CH2:65]O5)O6', '44 49 H 20.33 -11.14 H 16.35 -10.76 H 15.08 -12.21 H 17.65 -12.21 H 18.66 -8.62 C:27 24.80 -6.38 C:2002 7.48 -11.04 C:1002 11.25 -7.64 C:21 19.42 -6.69 C:18 17.65 -8.20 C:19 13.70 -10.40 O 8.70 -13.19 O 10.04 -9.74 O 9.91 -14.22 O 13.70 -14.83 C:24 23.59 -8.46 C:26 22.45 -6.38 C:23 22.45 -9.21 C:7 16.35 -13.44 C:11 15.08 -9.65 C:6 15.08 -14.22 C:12 16.35 -8.94 C:4 12.43 -14.17 C:15 19.00 -11.59 O 21.21 -7.13 O 9.91 -11.14 O 12.43 -9.74 O 21.21 -9.96 C:25 23.59 -7.06 C:2001 8.70 -11.79 C:1001 11.25 -9.04 C:3 11.12 -13.44 C:20 19.88 -8.07 C:2 11.12 -11.89 C:1 12.43 -11.14 C:16 19.88 -10.40 C:8 16.35 -11.89 C:9 15.08 -11.14 C:14 17.65 -11.14 C:17 19.00 -9.21 C:5 13.70 -13.44 C:13 17.65 -9.65 C:22 21.21 -8.53 C:10 13.70 -11.89 36 1 -2 37 2 -1 38 3 -2 39 4 -2 40 5 -2 6 29 2 7 30 1 8 31 1 33 9 -2 42 10 -1 44 11 -1 12 30 2 13 31 2 32 14 -1 41 15 -1 16 18 1 16 29 1 17 25 1 17 29 1 43 18 -1 19 21 1 19 37 1 20 22 1 20 38 1 21 41 1 22 42 1 23 32 1 23 41 1 24 36 1 24 39 1 43 25 -2 26 30 1 34 26 -1 27 31 1 35 27 -1 28 36 1 28 43 1 32 34 1 33 40 1 33 43 1 34 35 1 35 44 1 36 40 1 37 38 1 37 39 1 38 44 1 39 42 1 40 42 1 41 44 1', '44 49 H 20.33 -11.14 H 16.35 -10.76 H 15.08 -12.21 H 17.65 -12.21 H 18.66 -8.62 C 24.80 -6.38 C 7.48 -11.04 C 11.25 -7.64 C 19.42 -6.69 C 17.65 -8.20 C 13.70 -10.40 O 8.70 -13.19 O 10.04 -9.74 O 9.91 -14.22 O 13.70 -14.83 C 23.59 -8.46 C 22.45 -6.38 C 22.45 -9.21 C 16.35 -13.44 C 15.08 -9.65 C 15.08 -14.22 C 16.35 -8.94 C 12.43 -14.17 C 19.00 -11.59 O 21.21 -7.13 O 9.91 -11.14 O 12.43 -9.74 O 21.21 -9.96 C 23.59 -7.06 C 8.70 -11.79 C 11.25 -9.04 C 11.12 -13.44 C 19.88 -8.07 C 11.12 -11.89 C 12.43 -11.14 C 19.88 -10.40 C 16.35 -11.89 C 15.08 -11.14 C 17.65 -11.14 C 19.00 -9.21 C 13.70 -13.44 C 17.65 -9.65 C 21.21 -8.53 C 13.70 -11.89 36 1 -2 37 2 -1 38 3 -2 39 4 -2 40 5 -2 6 29 2 7 30 1 8 31 1 33 9 -2 42 10 -1 44 11 -1 12 30 2 13 31 2 32 14 -1 41 15 -1 16 18 1 16 29 1 17 25 1 17 29 1 43 18 -1 19 21 1 19 37 1 20 22 1 20 38 1 21 41 1 22 42 1 23 32 1 23 41 1 24 36 1 24 39 1 43 25 -2 26 30 1 34 26 -1 27 31 1 35 27 -1 28 36 1 28 43 1 32 34 1 33 40 1 33 43 1 34 35 1 35 44 1 36 40 1 37 38 1 37 39 1 38 44 1 39 42 1 40 42 1 41 44 1', '44 49 H 20.33 -11.14 H 16.35 -10.76 H 15.08 -12.21 H 17.65 -12.21 H 18.66 -8.62 C:109 24.80 -6.38 C:21 7.48 -11.04 C:21 11.25 -7.64 C:15 19.42 -6.69 C:16 17.65 -8.20 C:13 13.70 -10.40 O 8.70 -13.19 O 10.04 -9.74 O 9.91 -14.22 O 13.70 -14.83 C:29 23.59 -8.46 C:65 22.45 -6.38 C:33 22.45 -9.21 C:29 16.35 -13.44 C:22 15.08 -9.65 C:36 15.08 -14.22 C:41 16.35 -8.94 C:38 12.43 -14.17 C:32 19.00 -11.59 O 21.21 -7.13 O 9.91 -11.14 O 12.43 -9.74 O 21.21 -9.96 C:144 23.59 -7.06 C:171 8.70 -11.79 C:171 11.25 -9.04 C:71 11.12 -13.44 C:42 19.88 -8.07 C:70 11.12 -11.89 C:74 12.43 -11.14 C:81 19.88 -10.40 C:35 16.35 -11.89 C:47 15.08 -11.14 C:56 17.65 -11.14 C:63 19.00 -9.21 C:75 13.70 -13.44 C:41 17.65 -9.65 C:110 21.21 -8.53 C:46 13.70 -11.89 36 1 -2 37 2 -1 38 3 -2 39 4 -2 40 5 -2 6 29 2 7 30 1 8 31 1 33 9 -2 42 10 -1 44 11 -1 12 30 2 13 31 2 32 14 -1 41 15 -1 16 18 1 16 29 1 17 25 1 17 29 1 43 18 -1 19 21 1 19 37 1 20 22 1 20 38 1 21 41 1 22 42 1 23 32 1 23 41 1 24 36 1 24 39 1 43 25 -2 26 30 1 34 26 -1 27 31 1 35 27 -1 28 36 1 28 43 1 32 34 1 33 40 1 33 43 1 34 35 1 35 44 1 36 40 1 37 38 1 37 39 1 38 44 1 39 42 1 40 42 1 41 44 1', 'C31H46O8', 546.367, 'P', 'np03_161_13c', 1751, '', '', '1', 1, NULL, NULL),
(10031, '4-Dehydroecdysterone', '', 'Steroids', 'Cholestanes', '', '[H][C@:9]24[CH2:11][CH2:12][C@:13]1([CH3:18])[C@@:17]([H])([C@@:20]([CH3:21])(O)[C@H:22](O)[CH2:23][CH2:24][C:25]([CH3:27])([CH3:26])O)[CH2:16][CH2:15][C@@:14]1(O)[C:8]2=[CH:7][C:6](=O)[C:5]3=[CH:4][C@@H:3](O)[C@@H:2](O)[CH2:1][C@@:10]34[CH3:19]', '[H][C@]24CC[C@]1(C)[C@@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]1(O)C2=CC(=O)C3=C[C@@H](O)[C@@H](O)C[C@@]34C', '[H][C@:45]24[CH2:22][CH2:32][C@:49]1([CH3:18])[C@@:51]([H])([C@@:78]([CH3:21])(O)[C@H:78](O)[CH2:27][CH2:42][C:71]([CH3:30])([CH3:29])O)[CH2:21][CH2:32][C@@:85]1(O)[C:170]2=[CH:124][C:193](=O)[C:147]3=[CH:130][C@@H:68](O)[C@@H:68](O)[CH2:38][C@@:40]34[CH3:23]', '36 39 H 13.44 -11.87 H 17.21 -9.98 C:27 21.87 -10.48 C:26 23.71 -8.86 C:21 16.70 -6.61 C:19 12.12 -10.12 C:18 15.93 -8.02 O 13.44 -15.12 O 8.53 -13.75 O 8.53 -10.84 O 19.47 -6.04 O 23.21 -10.25 O 18.37 -6.24 O 15.95 -12.20 C:7 14.64 -13.02 C:4 10.90 -13.75 C:23 19.98 -8.40 C:24 21.35 -8.10 C:11 13.44 -9.44 C:16 18.03 -10.12 C:12 14.64 -8.70 C:15 17.21 -11.24 C:1 10.90 -10.82 C:6 13.44 -13.75 C:5 12.12 -13.02 C:8 14.64 -11.56 C:3 9.69 -13.02 C:2 9.69 -11.56 C:22 19.03 -7.37 C:25 22.31 -9.19 C:20 17.64 -7.66 C:9 13.44 -10.82 C:17 17.21 -8.98 C:10 12.12 -11.56 C:13 15.93 -9.44 C:14 15.93 -10.82 32 1 -2 33 2 -2 3 30 1 4 30 1 31 5 -2 34 6 -1 35 7 -1 8 24 2 27 9 -1 28 10 -1 29 11 -2 12 30 1 31 13 -1 36 14 -2 15 24 1 15 26 2 16 25 2 16 27 1 17 18 1 17 29 1 18 30 1 19 21 1 19 32 1 20 22 1 20 33 1 21 35 1 22 36 1 23 28 1 23 34 1 24 25 1 25 34 1 26 32 1 26 36 1 27 28 1 29 31 1 31 33 1 32 34 1 33 35 1 35 36 1', '36 39 H 13.44 -11.87 H 17.21 -9.98 C 21.87 -10.48 C 23.71 -8.86 C 16.70 -6.61 C 12.12 -10.12 C 15.93 -8.02 O 13.44 -15.12 O 8.53 -13.75 O 8.53 -10.84 O 19.47 -6.04 O 23.21 -10.25 O 18.37 -6.24 O 15.95 -12.20 C 14.64 -13.02 C 10.90 -13.75 C 19.98 -8.40 C 21.35 -8.10 C 13.44 -9.44 C 18.03 -10.12 C 14.64 -8.70 C 17.21 -11.24 C 10.90 -10.82 C 13.44 -13.75 C 12.12 -13.02 C 14.64 -11.56 C 9.69 -13.02 C 9.69 -11.56 C 19.03 -7.37 C 22.31 -9.19 C 17.64 -7.66 C 13.44 -10.82 C 17.21 -8.98 C 12.12 -11.56 C 15.93 -9.44 C 15.93 -10.82 32 1 -2 33 2 -2 3 30 1 4 30 1 31 5 -2 34 6 -1 35 7 -1 8 24 2 27 9 -1 28 10 -1 29 11 -2 12 30 1 31 13 -1 36 14 -2 15 24 1 15 26 2 16 25 2 16 27 1 17 18 1 17 29 1 18 30 1 19 21 1 19 32 1 20 22 1 20 33 1 21 35 1 22 36 1 23 28 1 23 34 1 24 25 1 25 34 1 26 32 1 26 36 1 27 28 1 29 31 1 31 33 1 32 34 1 33 35 1 35 36 1', '36 39 H 13.44 -11.87 H 17.21 -9.98 C:30 21.87 -10.48 C:29 23.71 -8.86 C:21 16.70 -6.61 C:23 12.12 -10.12 C:18 15.93 -8.02 O 13.44 -15.12 O 8.53 -13.75 O 8.53 -10.84 O 19.47 -6.04 O 23.21 -10.25 O 18.37 -6.24 O 15.95 -12.20 C:124 14.64 -13.02 C:130 10.90 -13.75 C:27 19.98 -8.40 C:42 21.35 -8.10 C:22 13.44 -9.44 C:21 18.03 -10.12 C:32 14.64 -8.70 C:32 17.21 -11.24 C:38 10.90 -10.82 C:193 13.44 -13.75 C:147 12.12 -13.02 C:170 14.64 -11.56 C:68 9.69 -13.02 C:68 9.69 -11.56 C:78 19.03 -7.37 C:71 22.31 -9.19 C:78 17.64 -7.66 C:45 13.44 -10.82 C:51 17.21 -8.98 C:40 12.12 -11.56 C:49 15.93 -9.44 C:85 15.93 -10.82 32 1 -2 33 2 -2 3 30 1 4 30 1 31 5 -2 34 6 -1 35 7 -1 8 24 2 27 9 -1 28 10 -1 29 11 -2 12 30 1 31 13 -1 36 14 -2 15 24 1 15 26 2 16 25 2 16 27 1 17 18 1 17 29 1 18 30 1 19 21 1 19 32 1 20 22 1 20 33 1 21 35 1 22 36 1 23 28 1 23 34 1 24 25 1 25 34 1 26 32 1 26 36 1 27 28 1 29 31 1 31 33 1 32 34 1 33 35 1 35 36 1', 'C27H42O7', 478.301, 'M', 'cnc01_162_1', 1193, '', '', '2', 1, NULL, NULL),
(10032, '', '', 'Steroids', 'Stigmastanes', '', '[H][C@:9]24[CH2:11][CH2:12][C@:13]1([CH3:18])[C@@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][C@@H:24]([CH2:24001][CH3:24002])[CH:25]([CH3:27])[CH3:26])[CH2:16][CH2:15][C@@:14]1(O)[C:8]2=[CH:7][C:6](=O)[C:5]3=[CH:4][C@@H:3](O)[C@@H:2](O)[CH2:1][C@@:10]34[CH3:19]', '[H][C@]24CC[C@]1(C)[C@@]([H])([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@]1(O)C2=CC(=O)C3=C[C@@H](O)[C@@H](O)C[C@@]34C', '[H][C@:44]24[CH2:21][CH2:31][C@:47]1([CH3:16])[C@@:51]([H])([C@H:36]([CH3:20])[CH2:34][CH2:27][C@@H:46]([CH2:23][CH3:12])[CH:30]([CH3:19])[CH3:19])[CH2:27][CH2:31][C@@:85]1(O)[C:169]2=[CH:124][C:192](=O)[C:148]3=[CH:129][C@@H:67](O)[C@@H:67](O)[CH2:38][C@@:39]34[CH3:22]', '35 38 H 13.43 -11.62 H 16.97 -9.61 C:24002 23.22 -6.26 C:27 21.92 -10.24 C:26 23.76 -8.63 C:21 16.73 -6.33 C:19 12.13 -9.90 C:18 15.94 -7.79 O 13.44 -14.94 O 8.50 -13.53 O 8.50 -10.63 O 15.97 -12.07 C:7 14.66 -12.80 C:4 10.90 -13.53 C:24001 21.86 -6.53 C:22 19.07 -7.13 C:23 20.02 -8.17 C:11 13.43 -9.20 C:16 18.06 -9.90 C:12 14.66 -8.47 C:15 17.24 -11.02 C:1 10.90 -10.60 C:6 13.43 -13.53 C:5 12.13 -12.80 C:8 14.66 -11.33 C:25 22.35 -8.96 C:20 17.67 -7.41 C:3 9.68 -12.80 C:2 9.68 -11.33 C:24 21.41 -7.88 C:9 13.43 -10.60 C:17 17.24 -8.76 C:10 12.13 -11.33 C:13 15.94 -9.20 C:14 15.94 -10.60 31 1 -2 32 2 -2 3 15 1 4 26 1 5 26 1 27 6 -2 33 7 -1 34 8 -1 9 23 2 28 10 -1 29 11 -1 35 12 -2 13 23 1 13 25 2 14 24 2 14 28 1 30 15 -1 16 17 1 16 27 1 17 30 1 18 20 1 18 31 1 19 21 1 19 32 1 20 34 1 21 35 1 22 29 1 22 33 1 23 24 1 24 33 1 25 31 1 25 35 1 26 30 1 27 32 1 28 29 1 31 33 1 32 34 1 34 35 1', '35 38 H 13.43 -11.62 H 16.97 -9.61 C 23.22 -6.26 C 21.92 -10.24 C 23.76 -8.63 C 16.73 -6.33 C 12.13 -9.90 C 15.94 -7.79 O 13.44 -14.94 O 8.50 -13.53 O 8.50 -10.63 O 15.97 -12.07 C 14.66 -12.80 C 10.90 -13.53 C 21.86 -6.53 C 19.07 -7.13 C 20.02 -8.17 C 13.43 -9.20 C 18.06 -9.90 C 14.66 -8.47 C 17.24 -11.02 C 10.90 -10.60 C 13.43 -13.53 C 12.13 -12.80 C 14.66 -11.33 C 22.35 -8.96 C 17.67 -7.41 C 9.68 -12.80 C 9.68 -11.33 C 21.41 -7.88 C 13.43 -10.60 C 17.24 -8.76 C 12.13 -11.33 C 15.94 -9.20 C 15.94 -10.60 31 1 -2 32 2 -2 3 15 1 4 26 1 5 26 1 27 6 -2 33 7 -1 34 8 -1 9 23 2 28 10 -1 29 11 -1 35 12 -2 13 23 1 13 25 2 14 24 2 14 28 1 30 15 -1 16 17 1 16 27 1 17 30 1 18 20 1 18 31 1 19 21 1 19 32 1 20 34 1 21 35 1 22 29 1 22 33 1 23 24 1 24 33 1 25 31 1 25 35 1 26 30 1 27 32 1 28 29 1 31 33 1 32 34 1 34 35 1', '35 38 H 13.43 -11.62 H 16.97 -9.61 C:12 23.22 -6.26 C:19 21.92 -10.24 C:19 23.76 -8.63 C:20 16.73 -6.33 C:22 12.13 -9.90 C:16 15.94 -7.79 O 13.44 -14.94 O 8.50 -13.53 O 8.50 -10.63 O 15.97 -12.07 C:124 14.66 -12.80 C:129 10.90 -13.53 C:23 21.86 -6.53 C:34 19.07 -7.13 C:27 20.02 -8.17 C:21 13.43 -9.20 C:27 18.06 -9.90 C:31 14.66 -8.47 C:31 17.24 -11.02 C:38 10.90 -10.60 C:192 13.43 -13.53 C:148 12.13 -12.80 C:169 14.66 -11.33 C:30 22.35 -8.96 C:36 17.67 -7.41 C:67 9.68 -12.80 C:67 9.68 -11.33 C:46 21.41 -7.88 C:44 13.43 -10.60 C:51 17.24 -8.76 C:39 12.13 -11.33 C:47 15.94 -9.20 C:85 15.94 -10.60 31 1 -2 32 2 -2 3 15 1 4 26 1 5 26 1 27 6 -2 33 7 -1 34 8 -1 9 23 2 28 10 -1 29 11 -1 35 12 -2 13 23 1 13 25 2 14 24 2 14 28 1 30 15 -1 16 17 1 16 27 1 17 30 1 18 20 1 18 31 1 19 21 1 19 32 1 20 34 1 21 35 1 22 29 1 22 33 1 23 24 1 24 33 1 25 31 1 25 35 1 26 30 1 27 32 1 28 29 1 31 33 1 32 34 1 34 35 1', 'C29H46O4', 458.324, 'C+M', 'cnc01_162_3', 1193, '', '', '2', 1, NULL, NULL),
(10033, '', '', 'Steroids', 'Stigmastanes', '', '[H][C@:9]24[CH2:11][CH2:12][C@:13]1([CH3:18])[C@@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][C@@H:24]([CH2:24001][CH3:24002])[CH:25]([CH3:27])[CH3:26])[CH2:16][CH2:15][C@@:14]1(O)[C:8]2=[CH:7][C:6](=O)[C:5]3=[CH:4][C@@H:3](O[C:3001]([CH3:3002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@@:10]34[CH3:19]', '[H][C@]24CC[C@]1(C)[C@@]([H])([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@]1(O)C2=CC(=O)C3=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@]34C', '[H][C@:44]24[CH2:21][CH2:30][C@:47]1([CH3:16])[C@@:51]([H])([C@H:36]([CH3:20])[CH2:34][CH2:26][C@@H:46]([CH2:23][CH3:12])[CH:29]([CH3:20])[CH3:19])[CH2:27][CH2:32][C@@:85]1(O)[C:166]2=[CH:124][C:189](=O)[C:146]3=[CH:125][C@@H:67](O[C:170]([CH3:21])=O)[C@@H:67](O[C:170]([CH3:21])=O)[CH2:35][C@@:39]34[CH3:22]', '41 44 H 14.66 -11.62 H 18.20 -9.61 C:24002 24.44 -6.26 C:3002 7.27 -13.46 C:2002 8.48 -8.56 C:27 23.14 -10.24 C:26 24.98 -8.63 C:21 17.96 -6.33 C:19 13.36 -9.90 C:18 17.17 -7.79 O 8.48 -11.36 O 10.91 -8.56 O 14.67 -14.94 O 17.20 -12.07 C:7 15.89 -12.80 C:4 12.13 -13.53 C:24001 23.08 -6.53 C:22 20.29 -7.13 C:23 21.24 -8.17 C:11 14.66 -9.20 C:16 19.28 -9.90 C:12 15.89 -8.47 C:15 18.47 -11.02 C:1 12.13 -10.60 O 9.70 -13.46 O 9.70 -10.66 C:3001 8.48 -12.76 C:2001 9.70 -9.26 C:6 14.66 -13.53 C:5 13.36 -12.80 C:8 15.89 -11.33 C:25 23.57 -8.96 C:20 18.89 -7.41 C:24 22.63 -7.88 C:3 10.91 -12.80 C:2 10.91 -11.33 C:9 14.67 -10.60 C:17 18.47 -8.76 C:10 13.36 -11.33 C:13 17.17 -9.20 C:14 17.17 -10.60 37 1 -2 38 2 -2 3 17 1 4 27 1 5 28 1 6 32 1 7 32 1 33 8 -2 39 9 -1 40 10 -1 11 27 2 12 28 2 13 29 2 41 14 -2 15 29 1 15 31 2 16 30 2 16 35 1 34 17 -1 18 19 1 18 33 1 19 34 1 20 22 1 20 37 1 21 23 1 21 38 1 22 40 1 23 41 1 24 36 1 24 39 1 25 27 1 35 25 -1 26 28 1 36 26 -1 29 30 1 30 39 1 31 37 1 31 41 1 32 34 1 33 38 1 35 36 1 37 39 1 38 40 1 40 41 1', '41 44 H 14.66 -11.62 H 18.20 -9.61 C 24.44 -6.26 C 7.27 -13.46 C 8.48 -8.56 C 23.14 -10.24 C 24.98 -8.63 C 17.96 -6.33 C 13.36 -9.90 C 17.17 -7.79 O 8.48 -11.36 O 10.91 -8.56 O 14.67 -14.94 O 17.20 -12.07 C 15.89 -12.80 C 12.13 -13.53 C 23.08 -6.53 C 20.29 -7.13 C 21.24 -8.17 C 14.66 -9.20 C 19.28 -9.90 C 15.89 -8.47 C 18.47 -11.02 C 12.13 -10.60 O 9.70 -13.46 O 9.70 -10.66 C 8.48 -12.76 C 9.70 -9.26 C 14.66 -13.53 C 13.36 -12.80 C 15.89 -11.33 C 23.57 -8.96 C 18.89 -7.41 C 22.63 -7.88 C 10.91 -12.80 C 10.91 -11.33 C 14.67 -10.60 C 18.47 -8.76 C 13.36 -11.33 C 17.17 -9.20 C 17.17 -10.60 37 1 -2 38 2 -2 3 17 1 4 27 1 5 28 1 6 32 1 7 32 1 33 8 -2 39 9 -1 40 10 -1 11 27 2 12 28 2 13 29 2 41 14 -2 15 29 1 15 31 2 16 30 2 16 35 1 34 17 -1 18 19 1 18 33 1 19 34 1 20 22 1 20 37 1 21 23 1 21 38 1 22 40 1 23 41 1 24 36 1 24 39 1 25 27 1 35 25 -1 26 28 1 36 26 -1 29 30 1 30 39 1 31 37 1 31 41 1 32 34 1 33 38 1 35 36 1 37 39 1 38 40 1 40 41 1', '41 44 H 14.66 -11.62 H 18.20 -9.61 C:12 24.44 -6.26 C:21 7.27 -13.46 C:21 8.48 -8.56 C:20 23.14 -10.24 C:19 24.98 -8.63 C:20 17.96 -6.33 C:22 13.36 -9.90 C:16 17.17 -7.79 O 8.48 -11.36 O 10.91 -8.56 O 14.67 -14.94 O 17.20 -12.07 C:124 15.89 -12.80 C:125 12.13 -13.53 C:23 23.08 -6.53 C:34 20.29 -7.13 C:26 21.24 -8.17 C:21 14.66 -9.20 C:27 19.28 -9.90 C:30 15.89 -8.47 C:32 18.47 -11.02 C:35 12.13 -10.60 O 9.70 -13.46 O 9.70 -10.66 C:170 8.48 -12.76 C:170 9.70 -9.26 C:189 14.66 -13.53 C:146 13.36 -12.80 C:166 15.89 -11.33 C:29 23.57 -8.96 C:36 18.89 -7.41 C:46 22.63 -7.88 C:67 10.91 -12.80 C:67 10.91 -11.33 C:44 14.67 -10.60 C:51 18.47 -8.76 C:39 13.36 -11.33 C:47 17.17 -9.20 C:85 17.17 -10.60 37 1 -2 38 2 -2 3 17 1 4 27 1 5 28 1 6 32 1 7 32 1 33 8 -2 39 9 -1 40 10 -1 11 27 2 12 28 2 13 29 2 41 14 -2 15 29 1 15 31 2 16 30 2 16 35 1 34 17 -1 18 19 1 18 33 1 19 34 1 20 22 1 20 37 1 21 23 1 21 38 1 22 40 1 23 41 1 24 36 1 24 39 1 25 27 1 35 25 -1 26 28 1 36 26 -1 29 30 1 30 39 1 31 37 1 31 41 1 32 34 1 33 38 1 35 36 1 37 39 1 38 40 1 40 41 1', 'C33H50O6', 542.365, 'C', 'cnc01_162_4a', 1193, '', '', '2', 1, NULL, NULL),
(10034, '', '', 'Steroids', 'Stigmastanes', '', '[H][C@:9]24[CH2:11][CH2:12][C@:13]1([CH3:18])[C@@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][C@@H:24]([CH2:24001][CH3:24002])[CH:25]([CH3:27])[CH3:26])[CH2:16][CH2:15][C@@:14]1(OO)[C:8]2=[CH:7][C:6](=O)[C:5]3=[CH:4][C@@H:3](O[C:3001]([CH3:3002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@@:10]34[CH3:19]', '[H][C@]24CC[C@]1(C)[C@@]([H])([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@]1(OO)C2=CC(=O)C3=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@]34C', '[H][C@:44]24[CH2:21][CH2:30][C@:48]1([CH3:17])[C@@:51]([H])([C@H:36]([CH3:20])[CH2:34][CH2:26][C@@H:46]([CH2:23][CH3:12])[CH:29]([CH3:19])[CH3:19])[CH2:27][CH2:25][C@@:96]1(OO)[C:162]2=[CH:125][C:189](=O)[C:147]3=[CH:128][C@@H:67](O[C:171]([CH3:21])=O)[C@@H:67](O[C:171]([CH3:21])=O)[CH2:35][C@@:39]34[CH3:22]', '42 45 H 14.65 -11.62 H 18.18 -9.60 C:24002 24.42 -6.25 C:3002 7.26 -13.45 C:2002 8.47 -8.55 C:27 23.12 -10.24 C:26 24.96 -8.62 C:21 17.94 -6.32 C:19 13.35 -9.89 C:18 17.16 -7.78 O 8.47 -11.36 O 10.91 -8.55 O 14.66 -14.93 O 18.41 -12.74 C:7 15.88 -12.79 C:4 12.13 -13.52 C:24001 23.06 -6.52 C:22 20.27 -7.12 C:23 21.22 -8.16 C:11 14.65 -9.19 C:16 19.26 -9.89 C:12 15.88 -8.46 C:15 18.41 -11.02 C:1 12.13 -10.60 O 17.19 -12.07 O 9.69 -13.45 O 9.69 -10.66 C:3001 8.47 -12.75 C:2001 9.69 -9.25 C:6 14.65 -13.52 C:5 13.35 -12.79 C:8 15.88 -11.33 C:25 23.55 -8.95 C:20 18.87 -7.40 C:24 22.61 -7.87 C:3 10.91 -12.79 C:2 10.91 -11.33 C:9 14.65 -10.60 C:17 18.41 -8.75 C:10 13.35 -11.33 C:13 17.16 -9.19 C:14 17.16 -10.60 38 1 -2 39 2 -2 3 17 1 4 28 1 5 29 1 6 33 1 7 33 1 34 8 -2 40 9 -1 41 10 -1 11 28 2 12 29 2 13 30 2 14 25 1 15 30 1 15 32 2 16 31 2 16 36 1 35 17 -1 18 19 1 18 34 1 19 35 1 20 22 1 20 38 1 21 23 1 21 39 1 22 41 1 23 42 1 24 37 1 24 40 1 42 25 -2 26 28 1 36 26 -1 27 29 1 37 27 -1 30 31 1 31 40 1 32 38 1 32 42 1 33 35 1 34 39 1 36 37 1 38 40 1 39 41 1 41 42 1', '42 45 H 14.65 -11.62 H 18.18 -9.60 C 24.42 -6.25 C 7.26 -13.45 C 8.47 -8.55 C 23.12 -10.24 C 24.96 -8.62 C 17.94 -6.32 C 13.35 -9.89 C 17.16 -7.78 O 8.47 -11.36 O 10.91 -8.55 O 14.66 -14.93 O 18.41 -12.74 C 15.88 -12.79 C 12.13 -13.52 C 23.06 -6.52 C 20.27 -7.12 C 21.22 -8.16 C 14.65 -9.19 C 19.26 -9.89 C 15.88 -8.46 C 18.41 -11.02 C 12.13 -10.60 O 17.19 -12.07 O 9.69 -13.45 O 9.69 -10.66 C 8.47 -12.75 C 9.69 -9.25 C 14.65 -13.52 C 13.35 -12.79 C 15.88 -11.33 C 23.55 -8.95 C 18.87 -7.40 C 22.61 -7.87 C 10.91 -12.79 C 10.91 -11.33 C 14.65 -10.60 C 18.41 -8.75 C 13.35 -11.33 C 17.16 -9.19 C 17.16 -10.60 38 1 -2 39 2 -2 3 17 1 4 28 1 5 29 1 6 33 1 7 33 1 34 8 -2 40 9 -1 41 10 -1 11 28 2 12 29 2 13 30 2 14 25 1 15 30 1 15 32 2 16 31 2 16 36 1 35 17 -1 18 19 1 18 34 1 19 35 1 20 22 1 20 38 1 21 23 1 21 39 1 22 41 1 23 42 1 24 37 1 24 40 1 42 25 -2 26 28 1 36 26 -1 27 29 1 37 27 -1 30 31 1 31 40 1 32 38 1 32 42 1 33 35 1 34 39 1 36 37 1 38 40 1 39 41 1 41 42 1', '42 45 H 14.65 -11.62 H 18.18 -9.60 C:12 24.42 -6.25 C:21 7.26 -13.45 C:21 8.47 -8.55 C:19 23.12 -10.24 C:19 24.96 -8.62 C:20 17.94 -6.32 C:22 13.35 -9.89 C:17 17.16 -7.78 O 8.47 -11.36 O 10.91 -8.55 O 14.66 -14.93 O 18.41 -12.74 C:125 15.88 -12.79 C:128 12.13 -13.52 C:23 23.06 -6.52 C:34 20.27 -7.12 C:26 21.22 -8.16 C:21 14.65 -9.19 C:27 19.26 -9.89 C:30 15.88 -8.46 C:25 18.41 -11.02 C:35 12.13 -10.60 O 17.19 -12.07 O 9.69 -13.45 O 9.69 -10.66 C:171 8.47 -12.75 C:171 9.69 -9.25 C:189 14.65 -13.52 C:147 13.35 -12.79 C:162 15.88 -11.33 C:29 23.55 -8.95 C:36 18.87 -7.40 C:46 22.61 -7.87 C:67 10.91 -12.79 C:67 10.91 -11.33 C:44 14.65 -10.60 C:51 18.41 -8.75 C:39 13.35 -11.33 C:48 17.16 -9.19 C:96 17.16 -10.60 38 1 -2 39 2 -2 3 17 1 4 28 1 5 29 1 6 33 1 7 33 1 34 8 -2 40 9 -1 41 10 -1 11 28 2 12 29 2 13 30 2 14 25 1 15 30 1 15 32 2 16 31 2 16 36 1 35 17 -1 18 19 1 18 34 1 19 35 1 20 22 1 20 38 1 21 23 1 21 39 1 22 41 1 23 42 1 24 37 1 24 40 1 42 25 -2 26 28 1 36 26 -1 27 29 1 37 27 -1 30 31 1 31 40 1 32 38 1 32 42 1 33 35 1 34 39 1 36 37 1 38 40 1 39 41 1 41 42 1', 'C33H50O7', 558.365, 'C', 'cnc01_162_4b', 1193, '', '', '2', 1, NULL, NULL),
(10035, '', '', 'Steroids', 'Stigmastanes', '', '[H][C@:9]24[CH2:11][CH2:12][C@:13]1([CH3:18])[C@@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][C@@H:24]([CH2:24001][CH3:24002])[CH:25]([CH3:27])[CH3:26])[CH2:16][CH2:15][C@@:14]1(O[C:14001]([CH3:14002])=O)[C:8]2=[CH:7][C:6](=O)[C:5]3=[CH:4][C@@H:3](O[C:3001]([CH3:3002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@@:10]34[CH3:19]', '[H][C@]24CC[C@]1(C)[C@@]([H])([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@]1(OC(C)=O)C2=CC(=O)C3=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@]34C', '[H][C@:44]24[CH2:21][CH2:30][C@:49]1([CH3:17])[C@@:51]([H])([C@H:36]([CH3:18])[CH2:34][CH2:27][C@@H:46]([CH2:23][CH3:12])[CH:29]([CH3:20])[CH3:19])[CH2:27][CH2:26][C@@:98]1(O[C:168]([CH3:21])=O)[C:161]2=[CH:125][C:189](=O)[C:146]3=[CH:127][C@@H:67](O[C:170]([CH3:21])=O)[C@@H:68](O[C:170]([CH3:21])=O)[CH2:36][C@@:39]34[CH3:22]', '44 47 H 14.66 -11.63 H 18.19 -9.61 C:24002 24.42 -6.25 C:3002 7.26 -13.46 C:2002 8.47 -8.56 C:14002 18.44 -14.15 C:27 23.12 -10.25 C:26 24.96 -8.63 C:21 17.95 -6.32 C:19 13.36 -9.90 C:18 17.17 -7.78 O 8.47 -11.37 O 10.92 -8.56 O 19.61 -12.01 O 14.67 -14.94 C:7 15.89 -12.80 C:4 12.14 -13.53 C:24001 23.06 -6.52 C:22 20.27 -7.12 C:23 21.22 -8.16 C:11 14.66 -9.20 C:16 19.26 -9.90 C:12 15.89 -8.46 C:15 18.44 -11.03 C:1 12.14 -10.61 O 9.70 -13.46 O 9.70 -10.67 O 17.20 -12.08 C:3001 8.47 -12.76 C:2001 9.70 -9.26 C:14001 18.44 -12.75 C:6 14.66 -13.53 C:5 13.36 -12.80 C:8 15.89 -11.34 C:25 23.55 -8.96 C:20 18.87 -7.40 C:3 10.92 -12.80 C:24 22.61 -7.87 C:2 10.92 -11.34 C:9 14.67 -10.61 C:17 18.44 -8.76 C:10 13.36 -11.34 C:13 17.17 -9.20 C:14 17.17 -10.61 40 1 -2 41 2 -2 3 18 1 4 29 1 5 30 1 6 31 1 7 35 1 8 35 1 36 9 -2 42 10 -1 43 11 -1 12 29 2 13 30 2 14 31 2 15 32 2 16 32 1 16 34 2 17 33 2 17 37 1 38 18 -1 19 20 1 19 36 1 20 38 1 21 23 1 21 40 1 22 24 1 22 41 1 23 43 1 24 44 1 25 39 1 25 42 1 26 29 1 37 26 -1 27 30 1 39 27 -1 28 31 1 44 28 -2 32 33 1 33 42 1 34 40 1 34 44 1 35 38 1 36 41 1 37 39 1 40 42 1 41 43 1 43 44 1', '44 47 H 14.66 -11.63 H 18.19 -9.61 C 24.42 -6.25 C 7.26 -13.46 C 8.47 -8.56 C 18.44 -14.15 C 23.12 -10.25 C 24.96 -8.63 C 17.95 -6.32 C 13.36 -9.90 C 17.17 -7.78 O 8.47 -11.37 O 10.92 -8.56 O 19.61 -12.01 O 14.67 -14.94 C 15.89 -12.80 C 12.14 -13.53 C 23.06 -6.52 C 20.27 -7.12 C 21.22 -8.16 C 14.66 -9.20 C 19.26 -9.90 C 15.89 -8.46 C 18.44 -11.03 C 12.14 -10.61 O 9.70 -13.46 O 9.70 -10.67 O 17.20 -12.08 C 8.47 -12.76 C 9.70 -9.26 C 18.44 -12.75 C 14.66 -13.53 C 13.36 -12.80 C 15.89 -11.34 C 23.55 -8.96 C 18.87 -7.40 C 10.92 -12.80 C 22.61 -7.87 C 10.92 -11.34 C 14.67 -10.61 C 18.44 -8.76 C 13.36 -11.34 C 17.17 -9.20 C 17.17 -10.61 40 1 -2 41 2 -2 3 18 1 4 29 1 5 30 1 6 31 1 7 35 1 8 35 1 36 9 -2 42 10 -1 43 11 -1 12 29 2 13 30 2 14 31 2 15 32 2 16 32 1 16 34 2 17 33 2 17 37 1 38 18 -1 19 20 1 19 36 1 20 38 1 21 23 1 21 40 1 22 24 1 22 41 1 23 43 1 24 44 1 25 39 1 25 42 1 26 29 1 37 26 -1 27 30 1 39 27 -1 28 31 1 44 28 -2 32 33 1 33 42 1 34 40 1 34 44 1 35 38 1 36 41 1 37 39 1 40 42 1 41 43 1 43 44 1', '44 47 H 14.66 -11.63 H 18.19 -9.61 C:12 24.42 -6.25 C:21 7.26 -13.46 C:21 8.47 -8.56 C:21 18.44 -14.15 C:20 23.12 -10.25 C:19 24.96 -8.63 C:18 17.95 -6.32 C:22 13.36 -9.90 C:17 17.17 -7.78 O 8.47 -11.37 O 10.92 -8.56 O 19.61 -12.01 O 14.67 -14.94 C:125 15.89 -12.80 C:127 12.14 -13.53 C:23 23.06 -6.52 C:34 20.27 -7.12 C:27 21.22 -8.16 C:21 14.66 -9.20 C:27 19.26 -9.90 C:30 15.89 -8.46 C:26 18.44 -11.03 C:36 12.14 -10.61 O 9.70 -13.46 O 9.70 -10.67 O 17.20 -12.08 C:170 8.47 -12.76 C:170 9.70 -9.26 C:168 18.44 -12.75 C:189 14.66 -13.53 C:146 13.36 -12.80 C:161 15.89 -11.34 C:29 23.55 -8.96 C:36 18.87 -7.40 C:67 10.92 -12.80 C:46 22.61 -7.87 C:68 10.92 -11.34 C:44 14.67 -10.61 C:51 18.44 -8.76 C:39 13.36 -11.34 C:49 17.17 -9.20 C:98 17.17 -10.61 40 1 -2 41 2 -2 3 18 1 4 29 1 5 30 1 6 31 1 7 35 1 8 35 1 36 9 -2 42 10 -1 43 11 -1 12 29 2 13 30 2 14 31 2 15 32 2 16 32 1 16 34 2 17 33 2 17 37 1 38 18 -1 19 20 1 19 36 1 20 38 1 21 23 1 21 40 1 22 24 1 22 41 1 23 43 1 24 44 1 25 39 1 25 42 1 26 29 1 37 26 -1 27 30 1 39 27 -1 28 31 1 44 28 -2 32 33 1 33 42 1 34 40 1 34 44 1 35 38 1 36 41 1 37 39 1 40 42 1 41 43 1 43 44 1', 'C35H52O7', 584.386, 'C', 'cnc01_162_4c', 1193, '', '', '2', 1, NULL, NULL),
(10036, '', '', 'Steroids', 'Stigmastanes', '', '[H][C@:9]24[CH2:11][CH2:12][C@@:13]1([CH3:18])[C@@:14]([H])([CH2:15][CH2:16][C@:17]1([H])[C@H:20]([CH3:21])[CH2:22][CH2:23][C@@H:24]([CH2:24001][CH3:24002])[CH:25]([CH3:26])[CH3:27])[C:8]2=[CH:7][C:6](=O)[C:5]3=[CH:4][C@@H:3](O[C:3001]([CH3:3002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@@:10]34[CH3:19]', '[H][C@]24CC[C@@]1(C)[C@@]([H])(CC[C@]1([H])[C@H](C)CC[C@@H](CC)C(C)C)C2=CC(=O)C3=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@]34C', '[H][C@:48]24[CH2:24][CH2:40][C@@:45]1([CH3:13])[C@@:57]([H])([CH2:23][CH2:28][C@:57]1([H])[C@H:37]([CH3:20])[CH2:34][CH2:27][C@@H:46]([CH2:23][CH3:13])[CH:30]([CH3:20])[CH3:20])[C:167]2=[CH:124][C:189](=O)[C:148]3=[CH:125][C@@H:67](O[C:171]([CH3:22])=O)[C@@H:68](O[C:171]([CH3:22])=O)[CH2:36][C@@:39]34[CH3:23]', '41 44 H 14.69 -11.64 H 17.24 -11.69 H 18.24 -9.60 C:24002 24.50 -6.22 C:3002 7.25 -13.48 C:2002 8.47 -8.54 C:26 25.04 -8.61 C:27 23.18 -10.24 C:21 18.00 -6.29 C:19 13.38 -9.89 C:18 17.24 -7.76 O 8.47 -11.38 O 10.92 -8.54 O 14.70 -14.96 C:7 15.92 -12.82 C:4 12.15 -13.55 C:24001 23.12 -6.49 C:22 20.32 -7.09 C:23 21.27 -8.14 C:15 18.49 -11.04 C:11 14.69 -9.19 C:16 19.31 -9.89 C:12 15.92 -8.44 C:1 12.15 -10.61 O 9.70 -13.48 O 9.70 -10.67 C:3001 8.47 -12.78 C:2001 9.70 -9.25 C:6 14.69 -13.55 C:5 13.38 -12.82 C:8 15.92 -11.35 C:25 23.61 -8.95 C:20 18.92 -7.38 C:3 10.92 -12.82 C:24 22.67 -7.85 C:2 10.92 -11.35 C:9 14.69 -10.61 C:14 17.24 -10.61 C:17 18.49 -8.74 C:10 13.38 -11.35 C:13 17.24 -9.19 37 1 -2 38 2 -2 39 3 -2 4 17 1 5 27 1 6 28 1 7 32 1 8 32 1 33 9 -2 40 10 -1 41 11 -1 12 27 2 13 28 2 14 29 2 15 29 1 15 31 2 16 30 2 16 34 1 35 17 -1 18 19 1 18 33 1 19 35 1 20 22 1 20 38 1 21 23 1 21 37 1 22 39 1 23 41 1 24 36 1 24 40 1 25 27 1 34 25 -1 26 28 1 36 26 -1 29 30 1 30 40 1 31 37 1 31 38 1 32 35 1 33 39 1 34 36 1 37 40 1 38 41 1 39 41 1', '41 44 H 14.69 -11.64 H 17.24 -11.69 H 18.24 -9.60 C 24.50 -6.22 C 7.25 -13.48 C 8.47 -8.54 C 25.04 -8.61 C 23.18 -10.24 C 18.00 -6.29 C 13.38 -9.89 C 17.24 -7.76 O 8.47 -11.38 O 10.92 -8.54 O 14.70 -14.96 C 15.92 -12.82 C 12.15 -13.55 C 23.12 -6.49 C 20.32 -7.09 C 21.27 -8.14 C 18.49 -11.04 C 14.69 -9.19 C 19.31 -9.89 C 15.92 -8.44 C 12.15 -10.61 O 9.70 -13.48 O 9.70 -10.67 C 8.47 -12.78 C 9.70 -9.25 C 14.69 -13.55 C 13.38 -12.82 C 15.92 -11.35 C 23.61 -8.95 C 18.92 -7.38 C 10.92 -12.82 C 22.67 -7.85 C 10.92 -11.35 C 14.69 -10.61 C 17.24 -10.61 C 18.49 -8.74 C 13.38 -11.35 C 17.24 -9.19 37 1 -2 38 2 -2 39 3 -2 4 17 1 5 27 1 6 28 1 7 32 1 8 32 1 33 9 -2 40 10 -1 41 11 -1 12 27 2 13 28 2 14 29 2 15 29 1 15 31 2 16 30 2 16 34 1 35 17 -1 18 19 1 18 33 1 19 35 1 20 22 1 20 38 1 21 23 1 21 37 1 22 39 1 23 41 1 24 36 1 24 40 1 25 27 1 34 25 -1 26 28 1 36 26 -1 29 30 1 30 40 1 31 37 1 31 38 1 32 35 1 33 39 1 34 36 1 37 40 1 38 41 1 39 41 1', '41 44 H 14.69 -11.64 H 17.24 -11.69 H 18.24 -9.60 C:13 24.50 -6.22 C:22 7.25 -13.48 C:22 8.47 -8.54 C:20 25.04 -8.61 C:20 23.18 -10.24 C:20 18.00 -6.29 C:23 13.38 -9.89 C:13 17.24 -7.76 O 8.47 -11.38 O 10.92 -8.54 O 14.70 -14.96 C:124 15.92 -12.82 C:125 12.15 -13.55 C:23 23.12 -6.49 C:34 20.32 -7.09 C:27 21.27 -8.14 C:23 18.49 -11.04 C:24 14.69 -9.19 C:28 19.31 -9.89 C:40 15.92 -8.44 C:36 12.15 -10.61 O 9.70 -13.48 O 9.70 -10.67 C:171 8.47 -12.78 C:171 9.70 -9.25 C:189 14.69 -13.55 C:148 13.38 -12.82 C:167 15.92 -11.35 C:30 23.61 -8.95 C:37 18.92 -7.38 C:67 10.92 -12.82 C:46 22.67 -7.85 C:68 10.92 -11.35 C:48 14.69 -10.61 C:57 17.24 -10.61 C:57 18.49 -8.74 C:39 13.38 -11.35 C:45 17.24 -9.19 37 1 -2 38 2 -2 39 3 -2 4 17 1 5 27 1 6 28 1 7 32 1 8 32 1 33 9 -2 40 10 -1 41 11 -1 12 27 2 13 28 2 14 29 2 15 29 1 15 31 2 16 30 2 16 34 1 35 17 -1 18 19 1 18 33 1 19 35 1 20 22 1 20 38 1 21 23 1 21 37 1 22 39 1 23 41 1 24 36 1 24 40 1 25 27 1 34 25 -1 26 28 1 36 26 -1 29 30 1 30 40 1 31 37 1 31 38 1 32 35 1 33 39 1 34 36 1 37 40 1 38 41 1 39 41 1', 'C33H50O5', 526.374, 'C', 'cnc01_162_5', 1193, '', '', '1', 1, NULL, NULL),
(10037, '5a,20-Dihydroxyecdysone', '', 'Steroids', 'Cholestanes', '', '[H][C@:9]23[CH2:11][CH2:12][C@:13]1([CH3:18])[C@@:17]([H])([C@@:20]([CH3:21])(O)[C@H:22](O)[CH2:23][CH2:24][C:25]([CH3:27])([CH3:26])O)[CH2:16][CH2:15][C@@:14]1(O)[C:8]2=[CH:7][C:6](=O)[C@@:5]4(O)[CH2:4][C@@H:3](O)[C@@H:2](O)[CH2:1][C@:10]34[CH3:19]', '[H][C@]23CC[C@]1(C)[C@@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]1(O)C2=CC(=O)[C@@]4(O)C[C@@H](O)[C@@H](O)C[C@]34C', '[H][C@:38]23[CH2:22][CH2:31][C@:48]1([CH3:18])[C@@:50]([H])([C@@:77]([CH3:21])(O)[C@H:77](O)[CH2:27][CH2:42][C:70]([CH3:30])([CH3:30])O)[CH2:21][CH2:32][C@@:84]1(O)[C:167]2=[CH:120][C:201](=O)[C@@:80]4(O)[CH2:34][C@@H:68](O)[C@@H:70](O)[CH2:36][C@:45]34[CH3:17]', '37 40 H 13.44 -11.87 H 17.21 -9.98 C:27 21.87 -10.48 C:26 23.71 -8.86 C:21 16.70 -6.61 C:18 15.93 -8.02 C:19 12.08 -10.12 O 13.44 -15.12 O 8.53 -10.84 O 8.53 -13.75 O 19.47 -6.04 O 23.21 -10.25 O 18.37 -6.24 O 15.95 -12.20 O 12.08 -14.42 C:7 14.64 -13.02 C:23 19.98 -8.40 C:24 21.35 -8.10 C:11 13.44 -9.44 C:16 18.03 -10.12 C:12 14.64 -8.70 C:15 17.21 -11.24 C:1 10.90 -10.82 C:4 10.90 -13.75 C:6 13.44 -13.75 C:8 14.64 -11.56 C:2 9.69 -11.56 C:3 9.69 -13.02 C:22 19.03 -7.37 C:25 22.31 -9.19 C:20 17.64 -7.66 C:9 13.44 -10.82 C:17 17.21 -8.98 C:13 15.93 -9.44 C:10 12.08 -11.56 C:14 15.93 -10.82 C:5 12.12 -13.02 32 1 -2 33 2 -2 3 30 1 4 30 1 31 5 -2 34 6 -1 35 7 -1 8 25 2 27 9 -1 28 10 -1 29 11 -2 12 30 1 31 13 -1 36 14 -2 37 15 -2 16 25 1 16 26 2 17 18 1 17 29 1 18 30 1 19 21 1 19 32 1 20 22 1 20 33 1 21 34 1 22 36 1 23 27 1 23 35 1 24 28 1 24 37 1 25 37 1 26 32 1 26 36 1 27 28 1 29 31 1 31 33 1 32 35 1 33 34 1 34 36 1 35 37 1', '37 40 H 13.44 -11.87 H 17.21 -9.98 C 21.87 -10.48 C 23.71 -8.86 C 16.70 -6.61 C 15.93 -8.02 C 12.08 -10.12 O 13.44 -15.12 O 8.53 -10.84 O 8.53 -13.75 O 19.47 -6.04 O 23.21 -10.25 O 18.37 -6.24 O 15.95 -12.20 O 12.08 -14.42 C 14.64 -13.02 C 19.98 -8.40 C 21.35 -8.10 C 13.44 -9.44 C 18.03 -10.12 C 14.64 -8.70 C 17.21 -11.24 C 10.90 -10.82 C 10.90 -13.75 C 13.44 -13.75 C 14.64 -11.56 C 9.69 -11.56 C 9.69 -13.02 C 19.03 -7.37 C 22.31 -9.19 C 17.64 -7.66 C 13.44 -10.82 C 17.21 -8.98 C 15.93 -9.44 C 12.08 -11.56 C 15.93 -10.82 C 12.12 -13.02 32 1 -2 33 2 -2 3 30 1 4 30 1 31 5 -2 34 6 -1 35 7 -1 8 25 2 27 9 -1 28 10 -1 29 11 -2 12 30 1 31 13 -1 36 14 -2 37 15 -2 16 25 1 16 26 2 17 18 1 17 29 1 18 30 1 19 21 1 19 32 1 20 22 1 20 33 1 21 34 1 22 36 1 23 27 1 23 35 1 24 28 1 24 37 1 25 37 1 26 32 1 26 36 1 27 28 1 29 31 1 31 33 1 32 35 1 33 34 1 34 36 1 35 37 1', '37 40 H 13.44 -11.87 H 17.21 -9.98 C:30 21.87 -10.48 C:30 23.71 -8.86 C:21 16.70 -6.61 C:18 15.93 -8.02 C:17 12.08 -10.12 O 13.44 -15.12 O 8.53 -10.84 O 8.53 -13.75 O 19.47 -6.04 O 23.21 -10.25 O 18.37 -6.24 O 15.95 -12.20 O 12.08 -14.42 C:120 14.64 -13.02 C:27 19.98 -8.40 C:42 21.35 -8.10 C:22 13.44 -9.44 C:21 18.03 -10.12 C:31 14.64 -8.70 C:32 17.21 -11.24 C:36 10.90 -10.82 C:34 10.90 -13.75 C:201 13.44 -13.75 C:167 14.64 -11.56 C:70 9.69 -11.56 C:68 9.69 -13.02 C:77 19.03 -7.37 C:70 22.31 -9.19 C:77 17.64 -7.66 C:38 13.44 -10.82 C:50 17.21 -8.98 C:48 15.93 -9.44 C:45 12.08 -11.56 C:84 15.93 -10.82 C:80 12.12 -13.02 32 1 -2 33 2 -2 3 30 1 4 30 1 31 5 -2 34 6 -1 35 7 -1 8 25 2 27 9 -1 28 10 -1 29 11 -2 12 30 1 31 13 -1 36 14 -2 37 15 -2 16 25 1 16 26 2 17 18 1 17 29 1 18 30 1 19 21 1 19 32 1 20 22 1 20 33 1 21 34 1 22 36 1 23 27 1 23 35 1 24 28 1 24 37 1 25 37 1 26 32 1 26 36 1 27 28 1 29 31 1 31 33 1 32 35 1 33 34 1 34 36 1 35 37 1', 'C27H44O8', 496.3, 'P', 'cnc01_162_6', 1193, '', '', '2', 1, NULL, NULL),
(10038, '', '', 'Steroids', 'Cholestanes', '', '[H][C@@:14]12[CH2:15][CH2:16][C@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][CH2:24][CH:25]([CH3:27])[CH3:26])[C@@:13]1([CH3:18])[CH2:12][CH2:11][C@@:9]3([H])[C:8]2=[CH:7][C:6](=O)[C@@:5]4(O)[CH2:4][C@@H:3](O[C:3001]([CH3:3002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@:10]34[CH3:19]', '[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]3([H])C2=CC(=O)[C@@]4(O)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]34C', '[H][C@@:56]12[CH2:23][CH2:28][C@:56]([H])([C@H:36]([CH3:19])[CH2:36][CH2:24][CH2:39][CH:28]([CH3:23])[CH3:23])[C@@:45]1([CH3:13])[CH2:39][CH2:22][C@@:44]3([H])[C:165]2=[CH:120][C:198](=O)[C@@:77]4(O)[CH2:35][C@@H:69](O[C:171]([CH3:22])=O)[C@@H:69](O[C:170]([CH3:22])=O)[CH2:28][C@:40]34[CH3:19]', '40 43 H 17.25 -11.64 H 14.69 -11.59 H 18.25 -9.55 C:2002 8.47 -8.49 C:3002 7.25 -13.43 C:27 23.20 -10.19 C:26 25.06 -8.56 C:21 18.01 -6.24 C:18 17.25 -7.71 C:19 13.38 -9.84 O 10.92 -8.49 O 8.47 -11.33 O 14.70 -14.91 O 13.38 -14.17 C:7 15.92 -12.77 C:23 21.29 -8.09 C:24 22.69 -7.80 C:22 20.34 -7.04 C:15 18.50 -10.99 C:11 14.69 -9.14 C:16 19.33 -9.84 C:12 15.92 -8.39 C:1 12.15 -10.56 C:4 12.15 -13.50 O 9.70 -10.62 O 9.70 -13.43 C:2001 9.70 -9.20 C:3001 8.47 -12.73 C:6 14.69 -13.50 C:8 15.92 -11.30 C:25 23.63 -8.90 C:20 18.94 -7.33 C:2 10.92 -11.30 C:3 10.92 -12.77 C:14 17.25 -10.56 C:9 14.70 -10.56 C:17 18.50 -8.69 C:13 17.25 -9.14 C:10 13.38 -11.30 C:5 13.38 -12.77 35 1 -2 36 2 -2 37 3 -2 4 27 1 5 28 1 6 31 1 7 31 1 32 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 13 29 2 40 14 -2 15 29 1 15 30 2 16 17 1 16 18 1 17 31 1 18 32 1 19 21 1 19 35 1 20 22 1 20 36 1 21 37 1 22 38 1 23 33 1 23 39 1 24 34 1 24 40 1 25 27 1 33 25 -1 26 28 1 34 26 -1 29 40 1 30 35 1 30 36 1 32 37 1 33 34 1 35 38 1 36 39 1 37 38 1 39 40 1', '40 43 H 17.25 -11.64 H 14.69 -11.59 H 18.25 -9.55 C 8.47 -8.49 C 7.25 -13.43 C 23.20 -10.19 C 25.06 -8.56 C 18.01 -6.24 C 17.25 -7.71 C 13.38 -9.84 O 10.92 -8.49 O 8.47 -11.33 O 14.70 -14.91 O 13.38 -14.17 C 15.92 -12.77 C 21.29 -8.09 C 22.69 -7.80 C 20.34 -7.04 C 18.50 -10.99 C 14.69 -9.14 C 19.33 -9.84 C 15.92 -8.39 C 12.15 -10.56 C 12.15 -13.50 O 9.70 -10.62 O 9.70 -13.43 C 9.70 -9.20 C 8.47 -12.73 C 14.69 -13.50 C 15.92 -11.30 C 23.63 -8.90 C 18.94 -7.33 C 10.92 -11.30 C 10.92 -12.77 C 17.25 -10.56 C 14.70 -10.56 C 18.50 -8.69 C 17.25 -9.14 C 13.38 -11.30 C 13.38 -12.77 35 1 -2 36 2 -2 37 3 -2 4 27 1 5 28 1 6 31 1 7 31 1 32 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 13 29 2 40 14 -2 15 29 1 15 30 2 16 17 1 16 18 1 17 31 1 18 32 1 19 21 1 19 35 1 20 22 1 20 36 1 21 37 1 22 38 1 23 33 1 23 39 1 24 34 1 24 40 1 25 27 1 33 25 -1 26 28 1 34 26 -1 29 40 1 30 35 1 30 36 1 32 37 1 33 34 1 35 38 1 36 39 1 37 38 1 39 40 1', '40 43 H 17.25 -11.64 H 14.69 -11.59 H 18.25 -9.55 C:22 8.47 -8.49 C:22 7.25 -13.43 C:23 23.20 -10.19 C:23 25.06 -8.56 C:19 18.01 -6.24 C:13 17.25 -7.71 C:19 13.38 -9.84 O 10.92 -8.49 O 8.47 -11.33 O 14.70 -14.91 O 13.38 -14.17 C:120 15.92 -12.77 C:24 21.29 -8.09 C:39 22.69 -7.80 C:36 20.34 -7.04 C:23 18.50 -10.99 C:22 14.69 -9.14 C:28 19.33 -9.84 C:39 15.92 -8.39 C:28 12.15 -10.56 C:35 12.15 -13.50 O 9.70 -10.62 O 9.70 -13.43 C:170 9.70 -9.20 C:171 8.47 -12.73 C:198 14.69 -13.50 C:165 15.92 -11.30 C:28 23.63 -8.90 C:36 18.94 -7.33 C:69 10.92 -11.30 C:69 10.92 -12.77 C:56 17.25 -10.56 C:44 14.70 -10.56 C:56 18.50 -8.69 C:45 17.25 -9.14 C:40 13.38 -11.30 C:77 13.38 -12.77 35 1 -2 36 2 -2 37 3 -2 4 27 1 5 28 1 6 31 1 7 31 1 32 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 13 29 2 40 14 -2 15 29 1 15 30 2 16 17 1 16 18 1 17 31 1 18 32 1 19 21 1 19 35 1 20 22 1 20 36 1 21 37 1 22 38 1 23 33 1 23 39 1 24 34 1 24 40 1 25 27 1 33 25 -1 26 28 1 34 26 -1 29 40 1 30 35 1 30 36 1 32 37 1 33 34 1 35 38 1 36 39 1 37 38 1 39 40 1', 'C31H48O6', 516.352, 'C', 'cnc01_162_7a', 1193, '', '', '2', 1, NULL, NULL),
(10039, '', '', 'Steroids', 'Stigmastanes', '', '[H][C@@:14]12[CH2:15][CH2:16][C@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][C@@H:24]([CH2:24001][CH3:24002])[CH:25]([CH3:26])[CH3:27])[C@@:13]1([CH3:18])[CH2:12][CH2:11][C@@:9]3([H])[C:8]2=[CH:7][C:6](=O)[C@@:5]4(O)[CH2:4][C@@H:3](O[C:3001]([CH3:3002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@:10]34[CH3:19]', '[H][C@@]12CC[C@]([H])([C@H](C)CC[C@@H](CC)C(C)C)[C@@]1(C)CC[C@@]3([H])C2=CC(=O)[C@@]4(O)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]34C', '[H][C@@:56]12[CH2:23][CH2:28][C@:56]([H])([C@H:36]([CH3:19])[CH2:34][CH2:26][C@@H:46]([CH2:23][CH3:12])[CH:29]([CH3:19])[CH3:20])[C@@:45]1([CH3:12])[CH2:39][CH2:22][C@@:44]3([H])[C:165]2=[CH:120][C:198](=O)[C@@:77]4(O)[CH2:35][C@@H:69](O[C:171]([CH3:21])=O)[C@@H:69](O[C:170]([CH3:21])=O)[CH2:28][C@:40]34[CH3:19]', '42 45 H 17.24 -11.69 H 14.69 -11.64 H 18.24 -9.60 C:24002 24.50 -6.22 C:2002 8.47 -8.54 C:3002 7.25 -13.48 C:26 25.04 -8.61 C:27 23.18 -10.24 C:21 18.00 -6.29 C:18 17.24 -7.76 C:19 13.38 -9.89 O 10.92 -8.54 O 8.47 -11.38 O 14.70 -14.96 O 13.38 -14.22 C:7 15.92 -12.82 C:24001 23.12 -6.49 C:22 20.32 -7.09 C:23 21.27 -8.14 C:15 18.49 -11.04 C:11 14.69 -9.19 C:16 19.31 -9.89 C:12 15.92 -8.44 C:1 12.15 -10.61 C:4 12.15 -13.55 O 9.70 -10.67 O 9.70 -13.48 C:2001 9.70 -9.25 C:3001 8.47 -12.78 C:6 14.69 -13.55 C:8 15.92 -11.35 C:25 23.61 -8.95 C:20 18.92 -7.38 C:24 22.67 -7.85 C:2 10.92 -11.35 C:3 10.92 -12.82 C:14 17.24 -10.61 C:9 14.69 -10.61 C:17 18.49 -8.74 C:13 17.24 -9.19 C:10 13.38 -11.35 C:5 13.38 -12.82 37 1 -2 38 2 -2 39 3 -2 4 17 1 5 28 1 6 29 1 7 32 1 8 32 1 33 9 -2 40 10 -1 41 11 -1 12 28 2 13 29 2 14 30 2 42 15 -2 16 30 1 16 31 2 34 17 -1 18 19 1 18 33 1 19 34 1 20 22 1 20 37 1 21 23 1 21 38 1 22 39 1 23 40 1 24 35 1 24 41 1 25 36 1 25 42 1 26 28 1 35 26 -1 27 29 1 36 27 -1 30 42 1 31 37 1 31 38 1 32 34 1 33 39 1 35 36 1 37 40 1 38 41 1 39 40 1 41 42 1', '42 45 H 17.24 -11.69 H 14.69 -11.64 H 18.24 -9.60 C 24.50 -6.22 C 8.47 -8.54 C 7.25 -13.48 C 25.04 -8.61 C 23.18 -10.24 C 18.00 -6.29 C 17.24 -7.76 C 13.38 -9.89 O 10.92 -8.54 O 8.47 -11.38 O 14.70 -14.96 O 13.38 -14.22 C 15.92 -12.82 C 23.12 -6.49 C 20.32 -7.09 C 21.27 -8.14 C 18.49 -11.04 C 14.69 -9.19 C 19.31 -9.89 C 15.92 -8.44 C 12.15 -10.61 C 12.15 -13.55 O 9.70 -10.67 O 9.70 -13.48 C 9.70 -9.25 C 8.47 -12.78 C 14.69 -13.55 C 15.92 -11.35 C 23.61 -8.95 C 18.92 -7.38 C 22.67 -7.85 C 10.92 -11.35 C 10.92 -12.82 C 17.24 -10.61 C 14.69 -10.61 C 18.49 -8.74 C 17.24 -9.19 C 13.38 -11.35 C 13.38 -12.82 37 1 -2 38 2 -2 39 3 -2 4 17 1 5 28 1 6 29 1 7 32 1 8 32 1 33 9 -2 40 10 -1 41 11 -1 12 28 2 13 29 2 14 30 2 42 15 -2 16 30 1 16 31 2 34 17 -1 18 19 1 18 33 1 19 34 1 20 22 1 20 37 1 21 23 1 21 38 1 22 39 1 23 40 1 24 35 1 24 41 1 25 36 1 25 42 1 26 28 1 35 26 -1 27 29 1 36 27 -1 30 42 1 31 37 1 31 38 1 32 34 1 33 39 1 35 36 1 37 40 1 38 41 1 39 40 1 41 42 1', '42 45 H 17.24 -11.69 H 14.69 -11.64 H 18.24 -9.60 C:12 24.50 -6.22 C:21 8.47 -8.54 C:21 7.25 -13.48 C:19 25.04 -8.61 C:20 23.18 -10.24 C:19 18.00 -6.29 C:12 17.24 -7.76 C:19 13.38 -9.89 O 10.92 -8.54 O 8.47 -11.38 O 14.70 -14.96 O 13.38 -14.22 C:120 15.92 -12.82 C:23 23.12 -6.49 C:34 20.32 -7.09 C:26 21.27 -8.14 C:23 18.49 -11.04 C:22 14.69 -9.19 C:28 19.31 -9.89 C:39 15.92 -8.44 C:28 12.15 -10.61 C:35 12.15 -13.55 O 9.70 -10.67 O 9.70 -13.48 C:170 9.70 -9.25 C:171 8.47 -12.78 C:198 14.69 -13.55 C:165 15.92 -11.35 C:29 23.61 -8.95 C:36 18.92 -7.38 C:46 22.67 -7.85 C:69 10.92 -11.35 C:69 10.92 -12.82 C:56 17.24 -10.61 C:44 14.69 -10.61 C:56 18.49 -8.74 C:45 17.24 -9.19 C:40 13.38 -11.35 C:77 13.38 -12.82 37 1 -2 38 2 -2 39 3 -2 4 17 1 5 28 1 6 29 1 7 32 1 8 32 1 33 9 -2 40 10 -1 41 11 -1 12 28 2 13 29 2 14 30 2 42 15 -2 16 30 1 16 31 2 34 17 -1 18 19 1 18 33 1 19 34 1 20 22 1 20 37 1 21 23 1 21 38 1 22 39 1 23 40 1 24 35 1 24 41 1 25 36 1 25 42 1 26 28 1 35 26 -1 27 29 1 36 27 -1 30 42 1 31 37 1 31 38 1 32 34 1 33 39 1 35 36 1 37 40 1 38 41 1 39 40 1 41 42 1', 'C33H52O6', 544.373, 'C', 'cnc01_162_7b', 1193, '', '', '2', 1, NULL, NULL),
(10040, '', '', 'Steroids', 'Cholestanes', '', '[H][C@@:14]12[CH2:15][CH2:16][C@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][CH2:24][CH:25]([CH3:27])[CH3:26])[C@@:13]1([CH3:18])[CH2:12][CH2:11][C@@:9]3([H])[C:8]2=[CH:7][C:6](=O)[C@@:5]4(O)[CH2:4][C@H:3](O[C:3001]([CH3:3002])=O)[C@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@:10]34[CH3:19]', '[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]3([H])C2=CC(=O)[C@@]4(O)C[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@]34C', '[H][C@@:56]12[CH2:23][CH2:28][C@:56]([H])([C@H:36]([CH3:19])[CH2:36][CH2:24][CH2:39][CH:28]([CH3:23])[CH3:23])[C@@:45]1([CH3:13])[CH2:39][CH2:22][C@@:44]3([H])[C:165]2=[CH:120][C:196](=O)[C@@:76]4(O)[CH2:32][C@H:69](O[C:170]([CH3:21])=O)[C@H:68](O[C:169]([CH3:21])=O)[CH2:30][C@:43]34[CH3:17]', '40 43 H 17.25 -11.64 H 14.68 -11.59 H 18.25 -9.55 C:2002 8.46 -8.49 C:3002 7.24 -13.43 C:27 23.19 -10.19 C:26 25.05 -8.56 C:21 18.01 -6.24 C:18 17.25 -7.71 C:19 13.38 -9.84 O 10.92 -8.49 O 8.46 -11.33 O 14.68 -14.90 O 13.38 -14.17 C:7 15.93 -12.77 C:23 21.29 -8.09 C:24 22.69 -7.80 C:22 20.34 -7.04 C:15 18.50 -10.99 C:11 14.70 -9.14 C:16 19.33 -9.84 C:12 15.93 -8.39 C:1 12.15 -10.56 C:4 12.15 -13.50 O 9.70 -10.62 O 9.70 -13.43 C:2001 9.70 -9.20 C:3001 8.46 -12.73 C:6 14.70 -13.50 C:8 15.93 -11.30 C:25 23.62 -8.90 C:20 18.93 -7.33 C:2 10.92 -11.30 C:3 10.92 -12.77 C:14 17.25 -10.56 C:9 14.70 -10.56 C:17 18.50 -8.69 C:13 17.25 -9.14 C:10 13.38 -11.30 C:5 13.38 -12.77 35 1 -2 36 2 -2 37 3 -2 4 27 1 5 28 1 6 31 1 7 31 1 32 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 13 29 2 40 14 -2 15 29 1 15 30 2 16 17 1 16 18 1 17 31 1 18 32 1 19 21 1 19 35 1 20 22 1 20 36 1 21 37 1 22 38 1 23 33 1 23 39 1 24 34 1 24 40 1 25 27 1 33 25 -2 26 28 1 34 26 -2 29 40 1 30 35 1 30 36 1 32 37 1 33 34 1 35 38 1 36 39 1 37 38 1 39 40 1', '40 43 H 17.25 -11.64 H 14.68 -11.59 H 18.25 -9.55 C 8.46 -8.49 C 7.24 -13.43 C 23.19 -10.19 C 25.05 -8.56 C 18.01 -6.24 C 17.25 -7.71 C 13.38 -9.84 O 10.92 -8.49 O 8.46 -11.33 O 14.68 -14.90 O 13.38 -14.17 C 15.93 -12.77 C 21.29 -8.09 C 22.69 -7.80 C 20.34 -7.04 C 18.50 -10.99 C 14.70 -9.14 C 19.33 -9.84 C 15.93 -8.39 C 12.15 -10.56 C 12.15 -13.50 O 9.70 -10.62 O 9.70 -13.43 C 9.70 -9.20 C 8.46 -12.73 C 14.70 -13.50 C 15.93 -11.30 C 23.62 -8.90 C 18.93 -7.33 C 10.92 -11.30 C 10.92 -12.77 C 17.25 -10.56 C 14.70 -10.56 C 18.50 -8.69 C 17.25 -9.14 C 13.38 -11.30 C 13.38 -12.77 35 1 -2 36 2 -2 37 3 -2 4 27 1 5 28 1 6 31 1 7 31 1 32 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 13 29 2 40 14 -2 15 29 1 15 30 2 16 17 1 16 18 1 17 31 1 18 32 1 19 21 1 19 35 1 20 22 1 20 36 1 21 37 1 22 38 1 23 33 1 23 39 1 24 34 1 24 40 1 25 27 1 33 25 -2 26 28 1 34 26 -2 29 40 1 30 35 1 30 36 1 32 37 1 33 34 1 35 38 1 36 39 1 37 38 1 39 40 1', '40 43 H 17.25 -11.64 H 14.68 -11.59 H 18.25 -9.55 C:21 8.46 -8.49 C:21 7.24 -13.43 C:23 23.19 -10.19 C:23 25.05 -8.56 C:19 18.01 -6.24 C:13 17.25 -7.71 C:17 13.38 -9.84 O 10.92 -8.49 O 8.46 -11.33 O 14.68 -14.90 O 13.38 -14.17 C:120 15.93 -12.77 C:24 21.29 -8.09 C:39 22.69 -7.80 C:36 20.34 -7.04 C:23 18.50 -10.99 C:22 14.70 -9.14 C:28 19.33 -9.84 C:39 15.93 -8.39 C:30 12.15 -10.56 C:32 12.15 -13.50 O 9.70 -10.62 O 9.70 -13.43 C:169 9.70 -9.20 C:170 8.46 -12.73 C:196 14.70 -13.50 C:165 15.93 -11.30 C:28 23.62 -8.90 C:36 18.93 -7.33 C:68 10.92 -11.30 C:69 10.92 -12.77 C:56 17.25 -10.56 C:44 14.70 -10.56 C:56 18.50 -8.69 C:45 17.25 -9.14 C:43 13.38 -11.30 C:76 13.38 -12.77 35 1 -2 36 2 -2 37 3 -2 4 27 1 5 28 1 6 31 1 7 31 1 32 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 13 29 2 40 14 -2 15 29 1 15 30 2 16 17 1 16 18 1 17 31 1 18 32 1 19 21 1 19 35 1 20 22 1 20 36 1 21 37 1 22 38 1 23 33 1 23 39 1 24 34 1 24 40 1 25 27 1 33 25 -2 26 28 1 34 26 -2 29 40 1 30 35 1 30 36 1 32 37 1 33 34 1 35 38 1 36 39 1 37 38 1 39 40 1', 'C31H48O6', 516.352, 'C', 'cnc01_162_8', 1193, 'Error. Not OH at C-14', '', '2', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(10041, '', '', 'Steroids', 'Stigmastanes', '', '[H][C@@:14]12[CH2:15][CH2:16][C@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][C@@H:24]([CH2:24001][CH3:24002])[CH:25]([CH3:26])[CH3:27])[C@@:13]1([CH3:18])[CH2:12][CH2:11][C@@:9]3([H])[C:8]2=[CH:7][C:6](=O)[C@@:5]45[CH2:4][C@H:3](O[C:3001]([CH3:3002])=O)[C@H:2]([CH2:1][C@:10]34[CH3:19])O5', '[H][C@@]12CC[C@]([H])([C@H](C)CC[C@@H](CC)C(C)C)[C@@]1(C)CC[C@@]3([H])C2=CC(=O)[C@@]45C[C@H](OC(C)=O)[C@H](C[C@]34C)O5', '[H][C@@:56]12[CH2:23][CH2:28][C@:56]([H])([C@H:36]([CH3:19])[CH2:34][CH2:26][C@@H:46]([CH2:23][CH3:12])[CH:29]([CH3:19])[CH3:20])[C@@:45]1([CH3:13])[CH2:39][CH2:22][C@@:45]3([H])[C:167]2=[CH:122][C:192](=O)[C@@:88]45[CH2:39][C@H:77](O[C:171]([CH3:20])=O)[C@H:82]([CH2:34][C@:48]34[CH3:16])O5', '38 42 H 17.23 -11.67 H 14.67 -11.62 H 18.21 -9.59 C:24002 24.46 -6.21 C:3002 7.24 -13.46 C:26 25.00 -8.60 C:27 23.15 -10.23 C:21 17.98 -6.28 C:18 17.23 -7.75 C:19 13.36 -9.88 O 8.46 -11.36 O 14.68 -14.95 C:7 15.91 -12.80 C:24001 23.09 -6.48 C:22 20.29 -7.08 C:23 21.24 -8.13 C:15 18.46 -11.02 C:11 14.67 -9.18 C:16 19.28 -9.88 C:12 15.91 -8.43 C:1 12.13 -10.59 C:4 12.13 -13.53 O 9.69 -13.46 O 12.02 -12.29 C:3001 8.46 -12.76 C:6 14.67 -13.53 C:8 15.91 -11.33 C:25 23.58 -8.94 C:20 18.89 -7.37 C:24 22.64 -7.84 C:3 10.90 -12.80 C:2 10.90 -11.33 C:14 17.23 -10.59 C:9 14.67 -10.59 C:17 18.46 -8.73 C:13 17.23 -9.18 C:10 13.36 -11.33 C:5 13.36 -12.80 33 1 -2 34 2 -2 35 3 -2 4 14 1 5 25 1 6 28 1 7 28 1 29 8 -2 36 9 -1 37 10 -1 11 25 2 12 26 2 13 26 1 13 27 2 30 14 -1 15 16 1 15 29 1 16 30 1 17 19 1 17 33 1 18 20 1 18 34 1 19 35 1 20 36 1 21 32 1 21 37 1 22 31 1 22 38 1 23 25 1 31 23 -2 32 24 -2 38 24 -2 26 38 1 27 33 1 27 34 1 28 30 1 29 35 1 31 32 1 33 36 1 34 37 1 35 36 1 37 38 1', '38 42 H 17.23 -11.67 H 14.67 -11.62 H 18.21 -9.59 C 24.46 -6.21 C 7.24 -13.46 C 25.00 -8.60 C 23.15 -10.23 C 17.98 -6.28 C 17.23 -7.75 C 13.36 -9.88 O 8.46 -11.36 O 14.68 -14.95 C 15.91 -12.80 C 23.09 -6.48 C 20.29 -7.08 C 21.24 -8.13 C 18.46 -11.02 C 14.67 -9.18 C 19.28 -9.88 C 15.91 -8.43 C 12.13 -10.59 C 12.13 -13.53 O 9.69 -13.46 O 12.02 -12.29 C 8.46 -12.76 C 14.67 -13.53 C 15.91 -11.33 C 23.58 -8.94 C 18.89 -7.37 C 22.64 -7.84 C 10.90 -12.80 C 10.90 -11.33 C 17.23 -10.59 C 14.67 -10.59 C 18.46 -8.73 C 17.23 -9.18 C 13.36 -11.33 C 13.36 -12.80 33 1 -2 34 2 -2 35 3 -2 4 14 1 5 25 1 6 28 1 7 28 1 29 8 -2 36 9 -1 37 10 -1 11 25 2 12 26 2 13 26 1 13 27 2 30 14 -1 15 16 1 15 29 1 16 30 1 17 19 1 17 33 1 18 20 1 18 34 1 19 35 1 20 36 1 21 32 1 21 37 1 22 31 1 22 38 1 23 25 1 31 23 -2 32 24 -2 38 24 -2 26 38 1 27 33 1 27 34 1 28 30 1 29 35 1 31 32 1 33 36 1 34 37 1 35 36 1 37 38 1', '38 42 H 17.23 -11.67 H 14.67 -11.62 H 18.21 -9.59 C:12 24.46 -6.21 C:20 7.24 -13.46 C:19 25.00 -8.60 C:20 23.15 -10.23 C:19 17.98 -6.28 C:13 17.23 -7.75 C:16 13.36 -9.88 O 8.46 -11.36 O 14.68 -14.95 C:122 15.91 -12.80 C:23 23.09 -6.48 C:34 20.29 -7.08 C:26 21.24 -8.13 C:23 18.46 -11.02 C:22 14.67 -9.18 C:28 19.28 -9.88 C:39 15.91 -8.43 C:34 12.13 -10.59 C:39 12.13 -13.53 O 9.69 -13.46 O 12.02 -12.29 C:171 8.46 -12.76 C:192 14.67 -13.53 C:167 15.91 -11.33 C:29 23.58 -8.94 C:36 18.89 -7.37 C:46 22.64 -7.84 C:77 10.90 -12.80 C:82 10.90 -11.33 C:56 17.23 -10.59 C:45 14.67 -10.59 C:56 18.46 -8.73 C:45 17.23 -9.18 C:48 13.36 -11.33 C:88 13.36 -12.80 33 1 -2 34 2 -2 35 3 -2 4 14 1 5 25 1 6 28 1 7 28 1 29 8 -2 36 9 -1 37 10 -1 11 25 2 12 26 2 13 26 1 13 27 2 30 14 -1 15 16 1 15 29 1 16 30 1 17 19 1 17 33 1 18 20 1 18 34 1 19 35 1 20 36 1 21 32 1 21 37 1 22 31 1 22 38 1 23 25 1 31 23 -2 32 24 -2 38 24 -2 26 38 1 27 33 1 27 34 1 28 30 1 29 35 1 31 32 1 33 36 1 34 37 1 35 36 1 37 38 1', 'C31H48O4', 484.353, 'C', 'cnc01_162_9', 1193, '', '', '2', 1, NULL, NULL),
(10042, '', '', 'Steroids', 'Stigmastanes', '', '[H][C@:9]23[CH2:11][CH2:12][C@@:13]1([CH3:18])[C@@:14]([H])([CH2:15][CH2:16][C@:17]1([H])[C@H:20]([CH3:21])[CH2:22][CH2:23][C@@H:24]([CH2:24001][CH3:24002])[CH:25]([CH3:26])[CH3:27])[C:8]2=[CH:7][C:6](=O)[C@:5]4([CH3:19])[CH2:4][C@@H:3](O[C:3001]([CH3:3002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH:1]=[C:10]34', '[H][C@]23CC[C@@]1(C)[C@@]([H])(CC[C@]1([H])[C@H](C)CC[C@@H](CC)C(C)C)C2=CC(=O)[C@]4(C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C=C34', '[H][C@:48]23[CH2:33][CH2:41][C@@:49]1([CH3:14])[C@@:57]([H])([CH2:22][CH2:29][C@:57]1([H])[C@H:37]([CH3:18])[CH2:34][CH2:27][C@@H:47]([CH2:24][CH3:13])[CH:30]([CH3:20])[CH3:21])[C:164]2=[CH:120][C:201](=O)[C@:49]4([CH3:30])[CH2:33][C@@H:69](O[C:171]([CH3:22])=O)[C@@H:68](O[C:171]([CH3:22])=O)[CH:123]=[C:147]34', '41 44 H 14.67 -11.61 H 17.23 -11.56 H 18.23 -9.57 C:24002 24.52 -6.18 C:2002 8.44 -8.51 C:3002 7.21 -13.46 C:26 25.06 -8.58 C:27 23.19 -10.21 C:21 17.99 -6.25 C:19 13.36 -14.20 C:18 17.23 -7.72 O 10.89 -8.51 O 8.44 -11.35 O 14.68 -14.94 C:7 15.90 -12.80 C:1 12.12 -10.58 C:24001 23.13 -6.45 C:22 20.32 -7.05 C:23 21.28 -8.10 C:11 14.67 -9.16 C:15 18.48 -11.01 C:16 19.30 -9.86 C:12 15.90 -8.41 C:4 12.12 -13.53 O 9.67 -10.64 O 9.67 -13.46 C:2001 9.67 -9.22 C:3001 8.44 -12.76 C:6 14.67 -13.53 C:8 15.90 -11.32 C:10 13.36 -11.32 C:25 23.62 -8.92 C:20 18.91 -7.34 C:2 10.89 -11.32 C:24 22.68 -7.81 C:3 10.89 -12.80 C:9 14.68 -10.58 C:14 17.23 -10.58 C:5 13.36 -12.80 C:17 18.48 -8.71 C:13 17.23 -9.16 37 1 -2 38 2 -2 40 3 -2 4 17 1 5 27 1 6 28 1 7 32 1 8 32 1 33 9 -2 39 10 -1 41 11 -1 12 27 2 13 28 2 14 29 2 15 29 1 15 30 2 16 31 2 16 34 1 35 17 -1 18 19 1 18 33 1 19 35 1 20 23 1 20 37 1 21 22 1 21 38 1 22 40 1 23 41 1 24 36 1 24 39 1 25 27 1 34 25 -1 26 28 1 36 26 -1 29 39 1 30 37 1 30 38 1 31 37 1 31 39 1 32 35 1 33 40 1 34 36 1 38 41 1 40 41 1', '41 44 H 14.67 -11.61 H 17.23 -11.56 H 18.23 -9.57 C 24.52 -6.18 C 8.44 -8.51 C 7.21 -13.46 C 25.06 -8.58 C 23.19 -10.21 C 17.99 -6.25 C 13.36 -14.20 C 17.23 -7.72 O 10.89 -8.51 O 8.44 -11.35 O 14.68 -14.94 C 15.90 -12.80 C 12.12 -10.58 C 23.13 -6.45 C 20.32 -7.05 C 21.28 -8.10 C 14.67 -9.16 C 18.48 -11.01 C 19.30 -9.86 C 15.90 -8.41 C 12.12 -13.53 O 9.67 -10.64 O 9.67 -13.46 C 9.67 -9.22 C 8.44 -12.76 C 14.67 -13.53 C 15.90 -11.32 C 13.36 -11.32 C 23.62 -8.92 C 18.91 -7.34 C 10.89 -11.32 C 22.68 -7.81 C 10.89 -12.80 C 14.68 -10.58 C 17.23 -10.58 C 13.36 -12.80 C 18.48 -8.71 C 17.23 -9.16 37 1 -2 38 2 -2 40 3 -2 4 17 1 5 27 1 6 28 1 7 32 1 8 32 1 33 9 -2 39 10 -1 41 11 -1 12 27 2 13 28 2 14 29 2 15 29 1 15 30 2 16 31 2 16 34 1 35 17 -1 18 19 1 18 33 1 19 35 1 20 23 1 20 37 1 21 22 1 21 38 1 22 40 1 23 41 1 24 36 1 24 39 1 25 27 1 34 25 -1 26 28 1 36 26 -1 29 39 1 30 37 1 30 38 1 31 37 1 31 39 1 32 35 1 33 40 1 34 36 1 38 41 1 40 41 1', '41 44 H 14.67 -11.61 H 17.23 -11.56 H 18.23 -9.57 C:13 24.52 -6.18 C:22 8.44 -8.51 C:22 7.21 -13.46 C:20 25.06 -8.58 C:21 23.19 -10.21 C:18 17.99 -6.25 C:30 13.36 -14.20 C:14 17.23 -7.72 O 10.89 -8.51 O 8.44 -11.35 O 14.68 -14.94 C:120 15.90 -12.80 C:123 12.12 -10.58 C:24 23.13 -6.45 C:34 20.32 -7.05 C:27 21.28 -8.10 C:33 14.67 -9.16 C:22 18.48 -11.01 C:29 19.30 -9.86 C:41 15.90 -8.41 C:33 12.12 -13.53 O 9.67 -10.64 O 9.67 -13.46 C:171 9.67 -9.22 C:171 8.44 -12.76 C:201 14.67 -13.53 C:164 15.90 -11.32 C:147 13.36 -11.32 C:30 23.62 -8.92 C:37 18.91 -7.34 C:68 10.89 -11.32 C:47 22.68 -7.81 C:69 10.89 -12.80 C:48 14.68 -10.58 C:57 17.23 -10.58 C:49 13.36 -12.80 C:57 18.48 -8.71 C:49 17.23 -9.16 37 1 -2 38 2 -2 40 3 -2 4 17 1 5 27 1 6 28 1 7 32 1 8 32 1 33 9 -2 39 10 -1 41 11 -1 12 27 2 13 28 2 14 29 2 15 29 1 15 30 2 16 31 2 16 34 1 35 17 -1 18 19 1 18 33 1 19 35 1 20 23 1 20 37 1 21 22 1 21 38 1 22 40 1 23 41 1 24 36 1 24 39 1 25 27 1 34 25 -1 26 28 1 36 26 -1 29 39 1 30 37 1 30 38 1 31 37 1 31 39 1 32 35 1 33 40 1 34 36 1 38 41 1 40 41 1', 'C33H50O5', 526.374, 'C', 'cnc01_162_10a', 1193, '', '', '2', 1, NULL, NULL),
(10043, '', '', 'Steroids', 'Stigmastanes', '', '[H][C@@:14]12[CH2:15][CH2:16][C@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][C@@H:24]([CH2:24001][CH3:24002])[CH:25]([CH3:27])[CH3:26])[C@@:13]1([CH3:18])[CH2:12][CH2:11][C@@:9]4(O)[C:8]2=[CH:7][C:6](=O)[C@:5]3([CH3:19])[CH2:4][C@@H:3](O[C:3001]([CH3:3002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH:1]=[C:10]34', '[H][C@@]12CC[C@]([H])([C@H](C)CC[C@@H](CC)C(C)C)[C@@]1(C)CC[C@@]4(O)C2=CC(=O)[C@]3(C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C=C34', '[H][C@@:50]12[CH2:21][CH2:28][C@:56]([H])([C@H:36]([CH3:19])[CH2:34][CH2:26][C@@H:46]([CH2:23][CH3:12])[CH:30]([CH3:20])[CH3:19])[C@@:48]1([CH3:12])[CH2:37][CH2:36][C@@:72]4(O)[C:164]2=[CH:120][C:200](=O)[C@:48]3([CH3:29])[CH2:32][C@@H:67](O[C:171]([CH3:21])=O)[C@@H:67](O[C:171]([CH3:21])=O)[CH:122]=[C:150]34', '41 44 H 17.21 -11.56 H 18.21 -9.58 C:24002 24.47 -6.20 C:2002 8.46 -8.53 C:3002 7.23 -13.45 C:27 23.14 -10.22 C:26 25.00 -8.60 C:21 17.97 -6.27 C:19 13.35 -14.18 C:18 17.21 -7.73 O 10.89 -8.53 O 8.46 -11.35 O 14.67 -14.93 O 14.67 -12.01 C:7 15.88 -12.75 C:1 12.12 -10.64 C:24001 23.08 -6.47 C:22 20.28 -7.07 C:23 21.24 -8.11 C:15 18.46 -11.01 C:16 19.27 -9.87 C:12 15.88 -8.43 C:11 14.67 -9.17 C:4 12.12 -13.52 O 9.68 -10.64 O 9.68 -13.45 C:2001 9.68 -9.23 C:3001 8.46 -12.75 C:6 14.67 -13.52 C:8 15.88 -11.32 C:10 13.35 -11.35 C:25 23.56 -8.94 C:20 18.88 -7.36 C:24 22.63 -7.82 C:2 10.89 -11.35 C:3 10.89 -12.75 C:5 13.35 -12.75 C:14 17.21 -10.59 C:17 18.46 -8.73 C:13 17.21 -9.17 C:9 14.67 -10.64 38 1 -2 39 2 -2 3 17 1 4 27 1 5 28 1 6 32 1 7 32 1 33 8 -2 37 9 -1 40 10 -1 11 27 2 12 28 2 13 29 2 41 14 -2 15 29 1 15 30 2 16 31 2 16 35 1 34 17 -1 18 19 1 18 33 1 19 34 1 20 21 1 20 38 1 21 39 1 22 23 1 22 40 1 23 41 1 24 36 1 24 37 1 25 27 1 35 25 -1 26 28 1 36 26 -1 29 37 1 30 38 1 30 41 1 31 37 1 31 41 1 32 34 1 33 39 1 35 36 1 38 40 1 39 40 1', '41 44 H 17.21 -11.56 H 18.21 -9.58 C 24.47 -6.20 C 8.46 -8.53 C 7.23 -13.45 C 23.14 -10.22 C 25.00 -8.60 C 17.97 -6.27 C 13.35 -14.18 C 17.21 -7.73 O 10.89 -8.53 O 8.46 -11.35 O 14.67 -14.93 O 14.67 -12.01 C 15.88 -12.75 C 12.12 -10.64 C 23.08 -6.47 C 20.28 -7.07 C 21.24 -8.11 C 18.46 -11.01 C 19.27 -9.87 C 15.88 -8.43 C 14.67 -9.17 C 12.12 -13.52 O 9.68 -10.64 O 9.68 -13.45 C 9.68 -9.23 C 8.46 -12.75 C 14.67 -13.52 C 15.88 -11.32 C 13.35 -11.35 C 23.56 -8.94 C 18.88 -7.36 C 22.63 -7.82 C 10.89 -11.35 C 10.89 -12.75 C 13.35 -12.75 C 17.21 -10.59 C 18.46 -8.73 C 17.21 -9.17 C 14.67 -10.64 38 1 -2 39 2 -2 3 17 1 4 27 1 5 28 1 6 32 1 7 32 1 33 8 -2 37 9 -1 40 10 -1 11 27 2 12 28 2 13 29 2 41 14 -2 15 29 1 15 30 2 16 31 2 16 35 1 34 17 -1 18 19 1 18 33 1 19 34 1 20 21 1 20 38 1 21 39 1 22 23 1 22 40 1 23 41 1 24 36 1 24 37 1 25 27 1 35 25 -1 26 28 1 36 26 -1 29 37 1 30 38 1 30 41 1 31 37 1 31 41 1 32 34 1 33 39 1 35 36 1 38 40 1 39 40 1', '41 44 H 17.21 -11.56 H 18.21 -9.58 C:12 24.47 -6.20 C:21 8.46 -8.53 C:21 7.23 -13.45 C:20 23.14 -10.22 C:19 25.00 -8.60 C:19 17.97 -6.27 C:29 13.35 -14.18 C:12 17.21 -7.73 O 10.89 -8.53 O 8.46 -11.35 O 14.67 -14.93 O 14.67 -12.01 C:120 15.88 -12.75 C:122 12.12 -10.64 C:23 23.08 -6.47 C:34 20.28 -7.07 C:26 21.24 -8.11 C:21 18.46 -11.01 C:28 19.27 -9.87 C:37 15.88 -8.43 C:36 14.67 -9.17 C:32 12.12 -13.52 O 9.68 -10.64 O 9.68 -13.45 C:171 9.68 -9.23 C:171 8.46 -12.75 C:200 14.67 -13.52 C:164 15.88 -11.32 C:150 13.35 -11.35 C:30 23.56 -8.94 C:36 18.88 -7.36 C:46 22.63 -7.82 C:67 10.89 -11.35 C:67 10.89 -12.75 C:48 13.35 -12.75 C:50 17.21 -10.59 C:56 18.46 -8.73 C:48 17.21 -9.17 C:72 14.67 -10.64 38 1 -2 39 2 -2 3 17 1 4 27 1 5 28 1 6 32 1 7 32 1 33 8 -2 37 9 -1 40 10 -1 11 27 2 12 28 2 13 29 2 41 14 -2 15 29 1 15 30 2 16 31 2 16 35 1 34 17 -1 18 19 1 18 33 1 19 34 1 20 21 1 20 38 1 21 39 1 22 23 1 22 40 1 23 41 1 24 36 1 24 37 1 25 27 1 35 25 -1 26 28 1 36 26 -1 29 37 1 30 38 1 30 41 1 31 37 1 31 41 1 32 34 1 33 39 1 35 36 1 38 40 1 39 40 1', 'C33H50O6', 542.365, 'C', 'cnc01_162_10b', 1193, '', '', '2', 1, NULL, NULL),
(10044, 'Certonardosterol A', '', 'Steroids', 'Campestanes', '', '[H][C@:17]1([C@H:20]([CH3:21])[CH2:22][CH2:23][C:24](=[CH2:24001])[C@H:25]([CH3:27])[CH2:26]O)[CH2:16][C@@H:15](O)[C@:14]4([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@H:4](O)[C@:5]2([H])[C@@H:6](O)[CH2:7][C@:8]34O', '[H][C@]1([C@H](C)CCC(=C)[C@H](C)CO)C[C@@H](O)[C@]4([H])[C@]1(C)CC[C@]3([H])[C@@]2(C)CC[C@H](O)[C@H](O)[C@]2([H])[C@@H](O)C[C@]34O', '[H][C@:58]1([C@H:36]([CH3:19])[CH2:36][CH2:33][C:154](=[CH2:109])[C@H:43]([CH3:17])[CH2:68]O)[CH2:43][C@@H:71](O)[C@:63]4([H])[C@:44]1([CH3:17])[CH2:43][CH2:19][C@:58]3([H])[C@@:38]2([CH3:17])[CH2:40][CH2:26][C@H:74](O)[C@H:69](O)[C@:57]2([H])[C@@H:65](O)[CH2:50][C@:77]34O', '38 41 H 16.46 -9.67 H 12.98 -11.60 H 11.64 -13.87 H 15.47 -11.60 C:24001 21.44 -6.43 C:27 21.50 -10.19 C:21 16.27 -6.23 C:19 11.64 -9.83 C:18 15.47 -7.68 O 24.31 -9.56 O 7.99 -13.51 O 12.98 -14.90 O 17.16 -12.29 O 10.41 -14.90 O 14.18 -9.83 C:26 23.37 -8.53 C:23 19.58 -8.07 C:22 18.63 -7.03 C:2 9.16 -11.29 C:11 12.98 -9.12 C:1 10.41 -10.54 C:12 14.18 -8.37 C:16 17.60 -9.83 C:7 14.18 -12.78 C:24 20.99 -7.77 C:25 21.94 -8.85 C:20 17.16 -7.32 C:3 9.16 -12.78 C:6 12.98 -13.51 C:15 16.77 -10.96 C:4 10.41 -13.51 C:17 16.77 -8.66 C:9 12.98 -10.54 C:5 11.64 -12.78 C:14 15.47 -10.54 C:10 11.64 -11.29 C:13 15.47 -9.12 C:8 14.18 -11.29 32 1 -2 33 2 -2 34 3 -2 35 4 -2 5 25 2 26 6 -1 27 7 -2 36 8 -1 37 9 -1 10 16 1 28 11 -1 29 12 -2 30 13 -1 31 14 -1 38 15 -1 16 26 1 17 18 1 17 25 1 18 27 1 19 21 1 19 28 1 20 22 1 20 33 1 21 36 1 22 37 1 23 30 1 23 32 1 24 29 1 24 38 1 25 26 1 27 32 1 28 31 1 29 34 1 30 35 1 31 34 1 32 37 1 33 36 1 33 38 1 34 36 1 35 37 1 35 38 1', '38 41 H 16.46 -9.67 H 12.98 -11.60 H 11.64 -13.87 H 15.47 -11.60 C 21.44 -6.43 C 21.50 -10.19 C 16.27 -6.23 C 11.64 -9.83 C 15.47 -7.68 O 24.31 -9.56 O 7.99 -13.51 O 12.98 -14.90 O 17.16 -12.29 O 10.41 -14.90 O 14.18 -9.83 C 23.37 -8.53 C 19.58 -8.07 C 18.63 -7.03 C 9.16 -11.29 C 12.98 -9.12 C 10.41 -10.54 C 14.18 -8.37 C 17.60 -9.83 C 14.18 -12.78 C 20.99 -7.77 C 21.94 -8.85 C 17.16 -7.32 C 9.16 -12.78 C 12.98 -13.51 C 16.77 -10.96 C 10.41 -13.51 C 16.77 -8.66 C 12.98 -10.54 C 11.64 -12.78 C 15.47 -10.54 C 11.64 -11.29 C 15.47 -9.12 C 14.18 -11.29 32 1 -2 33 2 -2 34 3 -2 35 4 -2 5 25 2 26 6 -1 27 7 -2 36 8 -1 37 9 -1 10 16 1 28 11 -1 29 12 -2 30 13 -1 31 14 -1 38 15 -1 16 26 1 17 18 1 17 25 1 18 27 1 19 21 1 19 28 1 20 22 1 20 33 1 21 36 1 22 37 1 23 30 1 23 32 1 24 29 1 24 38 1 25 26 1 27 32 1 28 31 1 29 34 1 30 35 1 31 34 1 32 37 1 33 36 1 33 38 1 34 36 1 35 37 1 35 38 1', '38 41 H 16.46 -9.67 H 12.98 -11.60 H 11.64 -13.87 H 15.47 -11.60 C:109 21.44 -6.43 C:17 21.50 -10.19 C:19 16.27 -6.23 C:17 11.64 -9.83 C:17 15.47 -7.68 O 24.31 -9.56 O 7.99 -13.51 O 12.98 -14.90 O 17.16 -12.29 O 10.41 -14.90 O 14.18 -9.83 C:68 23.37 -8.53 C:33 19.58 -8.07 C:36 18.63 -7.03 C:26 9.16 -11.29 C:19 12.98 -9.12 C:40 10.41 -10.54 C:43 14.18 -8.37 C:43 17.60 -9.83 C:50 14.18 -12.78 C:154 20.99 -7.77 C:43 21.94 -8.85 C:36 17.16 -7.32 C:74 9.16 -12.78 C:65 12.98 -13.51 C:71 16.77 -10.96 C:69 10.41 -13.51 C:58 16.77 -8.66 C:58 12.98 -10.54 C:57 11.64 -12.78 C:63 15.47 -10.54 C:38 11.64 -11.29 C:44 15.47 -9.12 C:77 14.18 -11.29 32 1 -2 33 2 -2 34 3 -2 35 4 -2 5 25 2 26 6 -1 27 7 -2 36 8 -1 37 9 -1 10 16 1 28 11 -1 29 12 -2 30 13 -1 31 14 -1 38 15 -1 16 26 1 17 18 1 17 25 1 18 27 1 19 21 1 19 28 1 20 22 1 20 33 1 21 36 1 22 37 1 23 30 1 23 32 1 24 29 1 24 38 1 25 26 1 27 32 1 28 31 1 29 34 1 30 35 1 31 34 1 32 37 1 33 36 1 33 38 1 34 36 1 35 37 1 35 38 1', 'C28H48O6', 480.328, 'M', 'np03_384_1', 2412, '', '', '2', 1, NULL, NULL),
(10045, 'Certonardosterol B', '', 'Steroids', 'Campestanes', '', '[H][C@:17]3([C@H:20]([CH3:21])[CH2:22][CH2:23][C:24](=[CH2:24001])[C@H:25]([CH3:27])[CH2:26]O)[CH2:16][C@@H:15](O)[C@@:14]4([H])[C@:8]2([H])[CH2:7][C@H:6](O)[C@@:5]1([H])[C@@H:4](O)[C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18]', '[H][C@]3([C@H](C)CCC(=C)[C@H](C)CO)C[C@@H](O)[C@@]4([H])[C@]2([H])C[C@H](O)[C@@]1([H])[C@@H](O)[C@@H](O)CC[C@]1(C)[C@@]2([H])CC[C@]34C', '[H][C@:58]3([C@H:37]([CH3:19])[CH2:36][CH2:33][C:154](=[CH2:109])[C@H:43]([CH3:17])[CH2:68]O)[CH2:42][C@@H:71](O)[C@@:62]4([H])[C@:32]2([H])[CH2:42][C@H:67](O)[C@@:57]1([H])[C@@H:69](O)[C@@H:74](O)[CH2:26][CH2:39][C@:38]1([CH3:16])[C@@:57]2([H])[CH2:22][CH2:43][C@:44]34[CH3:15]', '38 41 H 16.45 -9.67 H 14.16 -10.19 H 12.95 -11.61 H 11.60 -13.90 H 15.45 -11.61 C:24001 21.45 -6.42 C:27 21.51 -10.19 C:21 16.26 -6.22 C:18 15.45 -7.67 C:19 11.60 -9.83 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 O 10.36 -14.94 C:26 23.39 -8.52 C:23 19.58 -8.06 C:22 18.63 -7.01 C:2 9.10 -11.30 C:1 10.36 -10.55 C:11 12.95 -9.12 C:12 14.16 -8.36 C:16 17.60 -9.83 C:7 14.16 -12.80 C:24 20.99 -7.76 C:25 21.95 -8.85 C:20 17.16 -7.30 C:3 9.10 -12.80 C:6 12.95 -13.54 C:15 16.76 -10.97 C:4 10.36 -13.54 C:17 16.76 -8.65 C:8 14.16 -11.30 C:9 12.95 -10.55 C:5 11.60 -12.80 C:14 15.45 -10.55 C:13 15.45 -9.12 C:10 11.60 -11.30 32 1 -2 33 2 -1 34 3 -2 35 4 -2 36 5 -2 6 25 2 26 7 -1 27 8 -2 37 9 -1 38 10 -1 11 16 1 28 12 -1 29 13 -2 30 14 -1 31 15 -1 16 26 1 17 18 1 17 25 1 18 27 1 19 20 1 19 28 1 20 38 1 21 22 1 21 34 1 22 37 1 23 30 1 23 32 1 24 29 1 24 33 1 25 26 1 27 32 1 28 31 1 29 35 1 30 36 1 31 35 1 32 37 1 33 34 1 33 36 1 34 38 1 35 38 1 36 37 1', '38 41 H 16.45 -9.67 H 14.16 -10.19 H 12.95 -11.61 H 11.60 -13.90 H 15.45 -11.61 C 21.45 -6.42 C 21.51 -10.19 C 16.26 -6.22 C 15.45 -7.67 C 11.60 -9.83 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 O 10.36 -14.94 C 23.39 -8.52 C 19.58 -8.06 C 18.63 -7.01 C 9.10 -11.30 C 10.36 -10.55 C 12.95 -9.12 C 14.16 -8.36 C 17.60 -9.83 C 14.16 -12.80 C 20.99 -7.76 C 21.95 -8.85 C 17.16 -7.30 C 9.10 -12.80 C 12.95 -13.54 C 16.76 -10.97 C 10.36 -13.54 C 16.76 -8.65 C 14.16 -11.30 C 12.95 -10.55 C 11.60 -12.80 C 15.45 -10.55 C 15.45 -9.12 C 11.60 -11.30 32 1 -2 33 2 -1 34 3 -2 35 4 -2 36 5 -2 6 25 2 26 7 -1 27 8 -2 37 9 -1 38 10 -1 11 16 1 28 12 -1 29 13 -2 30 14 -1 31 15 -1 16 26 1 17 18 1 17 25 1 18 27 1 19 20 1 19 28 1 20 38 1 21 22 1 21 34 1 22 37 1 23 30 1 23 32 1 24 29 1 24 33 1 25 26 1 27 32 1 28 31 1 29 35 1 30 36 1 31 35 1 32 37 1 33 34 1 33 36 1 34 38 1 35 38 1 36 37 1', '38 41 H 16.45 -9.67 H 14.16 -10.19 H 12.95 -11.61 H 11.60 -13.90 H 15.45 -11.61 C:109 21.45 -6.42 C:17 21.51 -10.19 C:19 16.26 -6.22 C:15 15.45 -7.67 C:16 11.60 -9.83 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 O 10.36 -14.94 C:68 23.39 -8.52 C:33 19.58 -8.06 C:36 18.63 -7.01 C:26 9.10 -11.30 C:39 10.36 -10.55 C:22 12.95 -9.12 C:43 14.16 -8.36 C:42 17.60 -9.83 C:42 14.16 -12.80 C:154 20.99 -7.76 C:43 21.95 -8.85 C:37 17.16 -7.30 C:74 9.10 -12.80 C:67 12.95 -13.54 C:71 16.76 -10.97 C:69 10.36 -13.54 C:58 16.76 -8.65 C:32 14.16 -11.30 C:57 12.95 -10.55 C:57 11.60 -12.80 C:62 15.45 -10.55 C:44 15.45 -9.12 C:38 11.60 -11.30 32 1 -2 33 2 -1 34 3 -2 35 4 -2 36 5 -2 6 25 2 26 7 -1 27 8 -2 37 9 -1 38 10 -1 11 16 1 28 12 -1 29 13 -2 30 14 -1 31 15 -1 16 26 1 17 18 1 17 25 1 18 27 1 19 20 1 19 28 1 20 38 1 21 22 1 21 34 1 22 37 1 23 30 1 23 32 1 24 29 1 24 33 1 25 26 1 27 32 1 28 31 1 29 35 1 30 36 1 31 35 1 32 37 1 33 34 1 33 36 1 34 38 1 35 38 1 36 37 1', 'C28H48O5', 464.336, 'M', 'np03_384_2', 2412, '', '', '2', 1, NULL, NULL),
(10046, 'Certonardosterol C', '', 'Steroids', 'Campestanes', '', '[H][C@:17]1([C@H:20]([CH3:21])[CH2:22][CH2:23][C:24](=[CH2:24001])[C@H:25]([CH3:27])[CH2:26]O)[CH2:16][C@@H:15](O)[C@:14]4([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O)[CH2:4][C@:5]2([H])[C@@H:6](O)[CH2:7][C@:8]34O', '[H][C@]1([C@H](C)CCC(=C)[C@H](C)CO)C[C@@H](O)[C@]4([H])[C@]1(C)CC[C@]3([H])[C@@]2(C)CC[C@H](O)C[C@]2([H])[C@@H](O)C[C@]34O', '[H][C@:58]1([C@H:36]([CH3:19])[CH2:36][CH2:33][C:154](=[CH2:109])[C@H:43]([CH3:17])[CH2:68]O)[CH2:43][C@@H:71](O)[C@:63]4([H])[C@:44]1([CH3:17])[CH2:43][CH2:20][C@:57]3([H])[C@@:38]2([CH3:14])[CH2:39][CH2:32][C@H:72](O)[CH2:32][C@:54]2([H])[C@@H:68](O)[CH2:49][C@:78]34O', '37 40 H 16.46 -9.67 H 11.64 -13.87 H 12.98 -11.60 H 15.47 -11.60 C:24001 21.44 -6.43 C:27 21.50 -10.19 C:21 16.27 -6.23 C:19 11.64 -9.83 C:18 15.47 -7.68 O 24.31 -9.56 O 7.99 -13.51 O 12.98 -14.90 O 17.16 -12.29 O 14.18 -9.83 C:26 23.37 -8.53 C:23 19.58 -8.07 C:22 18.63 -7.03 C:2 9.16 -11.29 C:11 12.98 -9.12 C:1 10.41 -10.54 C:12 14.18 -8.37 C:4 10.41 -13.51 C:16 17.60 -9.83 C:7 14.18 -12.78 C:24 20.99 -7.77 C:25 21.94 -8.85 C:3 9.16 -12.78 C:20 17.16 -7.32 C:6 12.98 -13.51 C:15 16.77 -10.96 C:17 16.77 -8.66 C:5 11.64 -12.78 C:9 12.98 -10.54 C:14 15.47 -10.54 C:10 11.64 -11.29 C:13 15.47 -9.12 C:8 14.18 -11.29 31 1 -2 32 2 -2 33 3 -2 34 4 -2 5 25 2 26 6 -1 28 7 -2 35 8 -1 36 9 -1 10 15 1 27 11 -1 29 12 -2 30 13 -1 37 14 -1 15 26 1 16 17 1 16 25 1 17 28 1 18 20 1 18 27 1 19 21 1 19 33 1 20 35 1 21 36 1 22 27 1 22 32 1 23 30 1 23 31 1 24 29 1 24 37 1 25 26 1 28 31 1 29 32 1 30 34 1 31 36 1 32 35 1 33 35 1 33 37 1 34 36 1 34 37 1', '37 40 H 16.46 -9.67 H 11.64 -13.87 H 12.98 -11.60 H 15.47 -11.60 C 21.44 -6.43 C 21.50 -10.19 C 16.27 -6.23 C 11.64 -9.83 C 15.47 -7.68 O 24.31 -9.56 O 7.99 -13.51 O 12.98 -14.90 O 17.16 -12.29 O 14.18 -9.83 C 23.37 -8.53 C 19.58 -8.07 C 18.63 -7.03 C 9.16 -11.29 C 12.98 -9.12 C 10.41 -10.54 C 14.18 -8.37 C 10.41 -13.51 C 17.60 -9.83 C 14.18 -12.78 C 20.99 -7.77 C 21.94 -8.85 C 9.16 -12.78 C 17.16 -7.32 C 12.98 -13.51 C 16.77 -10.96 C 16.77 -8.66 C 11.64 -12.78 C 12.98 -10.54 C 15.47 -10.54 C 11.64 -11.29 C 15.47 -9.12 C 14.18 -11.29 31 1 -2 32 2 -2 33 3 -2 34 4 -2 5 25 2 26 6 -1 28 7 -2 35 8 -1 36 9 -1 10 15 1 27 11 -1 29 12 -2 30 13 -1 37 14 -1 15 26 1 16 17 1 16 25 1 17 28 1 18 20 1 18 27 1 19 21 1 19 33 1 20 35 1 21 36 1 22 27 1 22 32 1 23 30 1 23 31 1 24 29 1 24 37 1 25 26 1 28 31 1 29 32 1 30 34 1 31 36 1 32 35 1 33 35 1 33 37 1 34 36 1 34 37 1', '37 40 H 16.46 -9.67 H 11.64 -13.87 H 12.98 -11.60 H 15.47 -11.60 C:109 21.44 -6.43 C:17 21.50 -10.19 C:19 16.27 -6.23 C:14 11.64 -9.83 C:17 15.47 -7.68 O 24.31 -9.56 O 7.99 -13.51 O 12.98 -14.90 O 17.16 -12.29 O 14.18 -9.83 C:68 23.37 -8.53 C:33 19.58 -8.07 C:36 18.63 -7.03 C:32 9.16 -11.29 C:20 12.98 -9.12 C:39 10.41 -10.54 C:43 14.18 -8.37 C:32 10.41 -13.51 C:43 17.60 -9.83 C:49 14.18 -12.78 C:154 20.99 -7.77 C:43 21.94 -8.85 C:72 9.16 -12.78 C:36 17.16 -7.32 C:68 12.98 -13.51 C:71 16.77 -10.96 C:58 16.77 -8.66 C:54 11.64 -12.78 C:57 12.98 -10.54 C:63 15.47 -10.54 C:38 11.64 -11.29 C:44 15.47 -9.12 C:78 14.18 -11.29 31 1 -2 32 2 -2 33 3 -2 34 4 -2 5 25 2 26 6 -1 28 7 -2 35 8 -1 36 9 -1 10 15 1 27 11 -1 29 12 -2 30 13 -1 37 14 -1 15 26 1 16 17 1 16 25 1 17 28 1 18 20 1 18 27 1 19 21 1 19 33 1 20 35 1 21 36 1 22 27 1 22 32 1 23 30 1 23 31 1 24 29 1 24 37 1 25 26 1 28 31 1 29 32 1 30 34 1 31 36 1 32 35 1 33 35 1 33 37 1 34 36 1 34 37 1', 'C28H48O5', 464.328, 'M', 'np03_384_3', 2412, '', '', '2', 1, NULL, NULL),
(10047, 'Certonardosterol D', '', 'Steroids', 'Campestanes', '', '[H][C@:17]3([C@H:20]([CH3:21])[CH2:22][CH2:23][C:24](=[CH2:24001])[C@H:25]([CH3:27])[CH2:26]O)[CH2:16][C@@H:15](O)[C@@:14]4([H])[C@:8]2([H])[CH2:7][C@H:6](O)[C@@:5]1([H])[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18]', '[H][C@]3([C@H](C)CCC(=C)[C@H](C)CO)C[C@@H](O)[C@@]4([H])[C@]2([H])C[C@H](O)[C@@]1([H])C[C@@H](O)CC[C@]1(C)[C@@]2([H])CC[C@]34C', '[H][C@:58]3([C@H:37]([CH3:19])[CH2:36][CH2:33][C:154](=[CH2:109])[C@H:43]([CH3:17])[CH2:68]O)[CH2:42][C@@H:71](O)[C@@:62]4([H])[C@:32]2([H])[CH2:42][C@H:70](O)[C@@:53]1([H])[CH2:33][C@@H:72](O)[CH2:32][CH2:39][C@:38]1([CH3:14])[C@@:56]2([H])[CH2:22][CH2:43][C@:44]34[CH3:15]', '37 40 H 16.45 -9.67 H 11.60 -13.90 H 12.95 -11.61 H 14.16 -10.19 H 15.45 -11.61 C:24001 21.45 -6.42 C:27 21.51 -10.19 C:21 16.26 -6.22 C:19 11.60 -9.83 C:18 15.45 -7.67 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 C:26 23.39 -8.52 C:23 19.58 -8.06 C:22 18.63 -7.01 C:2 9.10 -11.30 C:1 10.36 -10.55 C:11 12.95 -9.12 C:12 14.16 -8.36 C:4 10.36 -13.54 C:16 17.60 -9.83 C:7 14.16 -12.80 C:24 20.99 -7.76 C:25 21.95 -8.85 C:3 9.10 -12.80 C:20 17.16 -7.30 C:6 12.95 -13.54 C:15 16.76 -10.97 C:17 16.76 -8.65 C:5 11.60 -12.80 C:9 12.95 -10.55 C:8 14.16 -11.30 C:14 15.45 -10.55 C:10 11.60 -11.30 C:13 15.45 -9.12 31 1 -2 32 2 -2 33 3 -2 34 4 -1 35 5 -2 6 25 2 26 7 -1 28 8 -2 36 9 -1 37 10 -1 11 15 1 27 12 -1 29 13 -2 30 14 -1 15 26 1 16 17 1 16 25 1 17 28 1 18 19 1 18 27 1 19 36 1 20 21 1 20 33 1 21 37 1 22 27 1 22 32 1 23 30 1 23 31 1 24 29 1 24 34 1 25 26 1 28 31 1 29 32 1 30 35 1 31 37 1 32 36 1 33 34 1 33 36 1 34 35 1 35 37 1', '37 40 H 16.45 -9.67 H 11.60 -13.90 H 12.95 -11.61 H 14.16 -10.19 H 15.45 -11.61 C 21.45 -6.42 C 21.51 -10.19 C 16.26 -6.22 C 11.60 -9.83 C 15.45 -7.67 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 C 23.39 -8.52 C 19.58 -8.06 C 18.63 -7.01 C 9.10 -11.30 C 10.36 -10.55 C 12.95 -9.12 C 14.16 -8.36 C 10.36 -13.54 C 17.60 -9.83 C 14.16 -12.80 C 20.99 -7.76 C 21.95 -8.85 C 9.10 -12.80 C 17.16 -7.30 C 12.95 -13.54 C 16.76 -10.97 C 16.76 -8.65 C 11.60 -12.80 C 12.95 -10.55 C 14.16 -11.30 C 15.45 -10.55 C 11.60 -11.30 C 15.45 -9.12 31 1 -2 32 2 -2 33 3 -2 34 4 -1 35 5 -2 6 25 2 26 7 -1 28 8 -2 36 9 -1 37 10 -1 11 15 1 27 12 -1 29 13 -2 30 14 -1 15 26 1 16 17 1 16 25 1 17 28 1 18 19 1 18 27 1 19 36 1 20 21 1 20 33 1 21 37 1 22 27 1 22 32 1 23 30 1 23 31 1 24 29 1 24 34 1 25 26 1 28 31 1 29 32 1 30 35 1 31 37 1 32 36 1 33 34 1 33 36 1 34 35 1 35 37 1', '37 40 H 16.45 -9.67 H 11.60 -13.90 H 12.95 -11.61 H 14.16 -10.19 H 15.45 -11.61 C:109 21.45 -6.42 C:17 21.51 -10.19 C:19 16.26 -6.22 C:14 11.60 -9.83 C:15 15.45 -7.67 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 C:68 23.39 -8.52 C:33 19.58 -8.06 C:36 18.63 -7.01 C:32 9.10 -11.30 C:39 10.36 -10.55 C:22 12.95 -9.12 C:43 14.16 -8.36 C:33 10.36 -13.54 C:42 17.60 -9.83 C:42 14.16 -12.80 C:154 20.99 -7.76 C:43 21.95 -8.85 C:72 9.10 -12.80 C:37 17.16 -7.30 C:70 12.95 -13.54 C:71 16.76 -10.97 C:58 16.76 -8.65 C:53 11.60 -12.80 C:56 12.95 -10.55 C:32 14.16 -11.30 C:62 15.45 -10.55 C:38 11.60 -11.30 C:44 15.45 -9.12 31 1 -2 32 2 -2 33 3 -2 34 4 -1 35 5 -2 6 25 2 26 7 -1 28 8 -2 36 9 -1 37 10 -1 11 15 1 27 12 -1 29 13 -2 30 14 -1 15 26 1 16 17 1 16 25 1 17 28 1 18 19 1 18 27 1 19 36 1 20 21 1 20 33 1 21 37 1 22 27 1 22 32 1 23 30 1 23 31 1 24 29 1 24 34 1 25 26 1 28 31 1 29 32 1 30 35 1 31 37 1 32 36 1 33 34 1 33 36 1 34 35 1 35 37 1', 'C28H48O4', 448.337, 'M', 'np03_384_4', 2412, '', '', '2', 1, NULL, NULL),
(10048, 'Certonardosterol E', '', 'Steroids', 'Campestanes', '', '[H][C@:17]3([C@H:20]([CH3:21])[CH2:22][CH2:23][C:24](=[CH2:24001])[C@H:25]([CH3:27])[CH2:26]O)[CH2:16][C@H:15](O)[C@@:14]4([H])[C@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]1([H])[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18]', '[H][C@]3([C@H](C)CCC(=C)[C@H](C)CO)C[C@H](O)[C@@]4([H])[C@]2([H])C[C@@H](O)[C@@]1([H])C[C@@H](O)CC[C@]1(C)[C@@]2([H])CC[C@]34C', '[H][C@:55]3([C@H:36]([CH3:19])[CH2:36][CH2:33][C:154](=[CH2:109])[C@H:43]([CH3:17])[CH2:68]O)[CH2:42][C@H:74](O)[C@@:64]4([H])[C@:31]2([H])[CH2:41][C@@H:73](O)[C@@:49]1([H])[CH2:36][C@@H:72](O)[CH2:32][CH2:40][C@:37]1([CH3:16])[C@@:56]2([H])[CH2:22][CH2:42][C@:45]34[CH3:14]', '37 40 H 16.45 -9.67 H 11.60 -13.90 H 12.95 -11.61 H 14.16 -10.19 H 15.45 -11.61 C:24001 21.45 -6.42 C:27 21.51 -10.19 C:21 16.26 -6.22 C:19 11.60 -9.83 C:18 15.45 -7.67 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 C:26 23.39 -8.52 C:23 19.58 -8.06 C:22 18.63 -7.01 C:2 9.10 -11.30 C:1 10.36 -10.55 C:11 12.95 -9.12 C:12 14.16 -8.36 C:4 10.36 -13.54 C:16 17.60 -9.83 C:7 14.16 -12.80 C:24 20.99 -7.76 C:25 21.95 -8.85 C:3 9.10 -12.80 C:20 17.16 -7.30 C:6 12.95 -13.54 C:15 16.76 -10.97 C:17 16.76 -8.65 C:5 11.60 -12.80 C:9 12.95 -10.55 C:8 14.16 -11.30 C:14 15.45 -10.55 C:10 11.60 -11.30 C:13 15.45 -9.12 31 1 -2 32 2 -2 33 3 -2 34 4 -1 35 5 -2 6 25 2 26 7 -1 28 8 -2 36 9 -1 37 10 -1 11 15 1 27 12 -1 29 13 -1 30 14 -2 15 26 1 16 17 1 16 25 1 17 28 1 18 19 1 18 27 1 19 36 1 20 21 1 20 33 1 21 37 1 22 27 1 22 32 1 23 30 1 23 31 1 24 29 1 24 34 1 25 26 1 28 31 1 29 32 1 30 35 1 31 37 1 32 36 1 33 34 1 33 36 1 34 35 1 35 37 1', '37 40 H 16.45 -9.67 H 11.60 -13.90 H 12.95 -11.61 H 14.16 -10.19 H 15.45 -11.61 C 21.45 -6.42 C 21.51 -10.19 C 16.26 -6.22 C 11.60 -9.83 C 15.45 -7.67 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 C 23.39 -8.52 C 19.58 -8.06 C 18.63 -7.01 C 9.10 -11.30 C 10.36 -10.55 C 12.95 -9.12 C 14.16 -8.36 C 10.36 -13.54 C 17.60 -9.83 C 14.16 -12.80 C 20.99 -7.76 C 21.95 -8.85 C 9.10 -12.80 C 17.16 -7.30 C 12.95 -13.54 C 16.76 -10.97 C 16.76 -8.65 C 11.60 -12.80 C 12.95 -10.55 C 14.16 -11.30 C 15.45 -10.55 C 11.60 -11.30 C 15.45 -9.12 31 1 -2 32 2 -2 33 3 -2 34 4 -1 35 5 -2 6 25 2 26 7 -1 28 8 -2 36 9 -1 37 10 -1 11 15 1 27 12 -1 29 13 -1 30 14 -2 15 26 1 16 17 1 16 25 1 17 28 1 18 19 1 18 27 1 19 36 1 20 21 1 20 33 1 21 37 1 22 27 1 22 32 1 23 30 1 23 31 1 24 29 1 24 34 1 25 26 1 28 31 1 29 32 1 30 35 1 31 37 1 32 36 1 33 34 1 33 36 1 34 35 1 35 37 1', '37 40 H 16.45 -9.67 H 11.60 -13.90 H 12.95 -11.61 H 14.16 -10.19 H 15.45 -11.61 C:109 21.45 -6.42 C:17 21.51 -10.19 C:19 16.26 -6.22 C:16 11.60 -9.83 C:14 15.45 -7.67 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 C:68 23.39 -8.52 C:33 19.58 -8.06 C:36 18.63 -7.01 C:32 9.10 -11.30 C:40 10.36 -10.55 C:22 12.95 -9.12 C:42 14.16 -8.36 C:36 10.36 -13.54 C:42 17.60 -9.83 C:41 14.16 -12.80 C:154 20.99 -7.76 C:43 21.95 -8.85 C:72 9.10 -12.80 C:36 17.16 -7.30 C:73 12.95 -13.54 C:74 16.76 -10.97 C:55 16.76 -8.65 C:49 11.60 -12.80 C:56 12.95 -10.55 C:31 14.16 -11.30 C:64 15.45 -10.55 C:37 11.60 -11.30 C:45 15.45 -9.12 31 1 -2 32 2 -2 33 3 -2 34 4 -1 35 5 -2 6 25 2 26 7 -1 28 8 -2 36 9 -1 37 10 -1 11 15 1 27 12 -1 29 13 -1 30 14 -2 15 26 1 16 17 1 16 25 1 17 28 1 18 19 1 18 27 1 19 36 1 20 21 1 20 33 1 21 37 1 22 27 1 22 32 1 23 30 1 23 31 1 24 29 1 24 34 1 25 26 1 28 31 1 29 32 1 30 35 1 31 37 1 32 36 1 33 34 1 33 36 1 34 35 1 35 37 1', 'C28H48O4', 448.337, 'M', 'np03_384_5', 2412, '', '', '2', 1, NULL, NULL),
(10049, '', '', 'Steroids', 'Cholestanes', '', '[H][C@:17]1([C@H:20]([CH3:21])[CH2:22][CH2:23][C@H:24](O)[CH:25]([CH3:27])[CH3:26])[CH2:16][C@@H:15](O)[C@:14]4([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O)[CH2:4][C@:5]2([H])[C@@H:6](O)[CH2:7][C@:8]34O', '[H][C@]1([C@H](C)CC[C@H](O)C(C)C)C[C@@H](O)[C@]4([H])[C@]1(C)CC[C@]3([H])[C@@]2(C)CC[C@H](O)C[C@]2([H])[C@@H](O)C[C@]34O', '[H][C@:58]1([C@H:37]([CH3:20])[CH2:33][CH2:32][C@H:78](O)[CH:35]([CH3:18])[CH3:19])[CH2:43][C@@H:71](O)[C@:63]4([H])[C@:44]1([CH3:17])[CH2:43][CH2:20][C@:57]3([H])[C@@:38]2([CH3:14])[CH2:39][CH2:32][C@H:72](O)[CH2:32][C@:54]2([H])[C@@H:68](O)[CH2:50][C@:78]34O', '36 39 H 16.91 -9.67 H 12.09 -13.87 H 13.43 -11.60 H 15.92 -11.60 C:27 21.94 -10.19 C:26 23.81 -8.53 C:21 16.72 -6.23 C:19 12.09 -9.83 C:18 15.92 -7.68 O 8.44 -13.51 O 21.88 -6.43 O 13.43 -14.90 O 17.61 -12.29 O 14.63 -9.83 C:22 19.07 -7.03 C:23 20.02 -8.07 C:2 9.61 -11.29 C:1 10.86 -10.54 C:11 13.43 -9.12 C:12 14.63 -8.37 C:4 10.86 -13.51 C:16 18.05 -9.83 C:7 14.63 -12.78 C:25 22.38 -8.85 C:3 9.61 -12.78 C:20 17.61 -7.32 C:24 21.43 -7.77 C:6 13.43 -13.51 C:15 17.22 -10.96 C:17 17.22 -8.66 C:5 12.09 -12.78 C:9 13.43 -10.54 C:10 12.09 -11.29 C:13 15.92 -9.12 C:14 15.92 -10.54 C:8 14.63 -11.29 30 1 -2 31 2 -2 32 3 -2 35 4 -2 5 24 1 6 24 1 26 7 -2 33 8 -1 34 9 -1 25 10 -1 27 11 -2 28 12 -2 29 13 -1 36 14 -1 15 16 1 15 26 1 16 27 1 17 18 1 17 25 1 18 33 1 19 20 1 19 32 1 20 34 1 21 25 1 21 31 1 22 29 1 22 30 1 23 28 1 23 36 1 24 27 1 26 30 1 28 31 1 29 35 1 30 34 1 31 33 1 32 33 1 32 36 1 34 35 1 35 36 1', '36 39 H 16.91 -9.67 H 12.09 -13.87 H 13.43 -11.60 H 15.92 -11.60 C 21.94 -10.19 C 23.81 -8.53 C 16.72 -6.23 C 12.09 -9.83 C 15.92 -7.68 O 8.44 -13.51 O 21.88 -6.43 O 13.43 -14.90 O 17.61 -12.29 O 14.63 -9.83 C 19.07 -7.03 C 20.02 -8.07 C 9.61 -11.29 C 10.86 -10.54 C 13.43 -9.12 C 14.63 -8.37 C 10.86 -13.51 C 18.05 -9.83 C 14.63 -12.78 C 22.38 -8.85 C 9.61 -12.78 C 17.61 -7.32 C 21.43 -7.77 C 13.43 -13.51 C 17.22 -10.96 C 17.22 -8.66 C 12.09 -12.78 C 13.43 -10.54 C 12.09 -11.29 C 15.92 -9.12 C 15.92 -10.54 C 14.63 -11.29 30 1 -2 31 2 -2 32 3 -2 35 4 -2 5 24 1 6 24 1 26 7 -2 33 8 -1 34 9 -1 25 10 -1 27 11 -2 28 12 -2 29 13 -1 36 14 -1 15 16 1 15 26 1 16 27 1 17 18 1 17 25 1 18 33 1 19 20 1 19 32 1 20 34 1 21 25 1 21 31 1 22 29 1 22 30 1 23 28 1 23 36 1 24 27 1 26 30 1 28 31 1 29 35 1 30 34 1 31 33 1 32 33 1 32 36 1 34 35 1 35 36 1', '36 39 H 16.91 -9.67 H 12.09 -13.87 H 13.43 -11.60 H 15.92 -11.60 C:18 21.94 -10.19 C:19 23.81 -8.53 C:20 16.72 -6.23 C:14 12.09 -9.83 C:17 15.92 -7.68 O 8.44 -13.51 O 21.88 -6.43 O 13.43 -14.90 O 17.61 -12.29 O 14.63 -9.83 C:33 19.07 -7.03 C:32 20.02 -8.07 C:32 9.61 -11.29 C:39 10.86 -10.54 C:20 13.43 -9.12 C:43 14.63 -8.37 C:32 10.86 -13.51 C:43 18.05 -9.83 C:50 14.63 -12.78 C:35 22.38 -8.85 C:72 9.61 -12.78 C:37 17.61 -7.32 C:78 21.43 -7.77 C:68 13.43 -13.51 C:71 17.22 -10.96 C:58 17.22 -8.66 C:54 12.09 -12.78 C:57 13.43 -10.54 C:38 12.09 -11.29 C:44 15.92 -9.12 C:63 15.92 -10.54 C:78 14.63 -11.29 30 1 -2 31 2 -2 32 3 -2 35 4 -2 5 24 1 6 24 1 26 7 -2 33 8 -1 34 9 -1 25 10 -1 27 11 -2 28 12 -2 29 13 -1 36 14 -1 15 16 1 15 26 1 16 27 1 17 18 1 17 25 1 18 33 1 19 20 1 19 32 1 20 34 1 21 25 1 21 31 1 22 29 1 22 30 1 23 28 1 23 36 1 24 27 1 26 30 1 28 31 1 29 35 1 30 34 1 31 33 1 32 33 1 32 36 1 34 35 1 35 36 1', 'C27H48O5', 452.318, 'M', 'np03_384_6', 2412, '', '', '2', 1, NULL, NULL),
(10050, 'Certonardosterol F', '', 'Steroids', 'Cholestanes', '', '[H][C@:17]3([C@H:20]([CH3:21])[CH2:22][CH2:23][C@H:24](O)[CH:25]([CH3:26])[CH3:27])[CH2:16][C@@H:15](O)[C@@:14]4([H])[C@:8]2([H])[CH2:7][C@H:6](O)[C@@:5]1([H])[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18]', '[H][C@]3([C@H](C)CC[C@H](O)C(C)C)C[C@@H](O)[C@@]4([H])[C@]2([H])C[C@H](O)[C@@]1([H])C[C@@H](O)CC[C@]1(C)[C@@]2([H])CC[C@]34C', '[H][C@:58]3([C@H:37]([CH3:19])[CH2:34][CH2:32][C@H:78](O)[CH:35]([CH3:20])[CH3:18])[CH2:42][C@@H:71](O)[C@@:62]4([H])[C@:32]2([H])[CH2:42][C@H:70](O)[C@@:53]1([H])[CH2:33][C@@H:72](O)[CH2:32][CH2:39][C@:38]1([CH3:14])[C@@:56]2([H])[CH2:22][CH2:43][C@:43]34[CH3:15]', '36 39 H 16.90 -9.67 H 12.05 -13.90 H 13.40 -11.61 H 14.61 -10.19 H 15.90 -11.61 C:26 23.84 -8.52 C:27 21.96 -10.19 C:21 16.71 -6.22 C:19 12.05 -9.83 C:18 15.90 -7.67 O 8.37 -13.54 O 21.90 -6.42 O 13.40 -14.94 O 17.61 -12.31 C:2 9.55 -11.30 C:22 19.08 -7.01 C:23 20.03 -8.06 C:1 10.81 -10.55 C:11 13.40 -9.12 C:12 14.61 -8.36 C:4 10.81 -13.54 C:16 18.05 -9.83 C:7 14.61 -12.80 C:25 22.40 -8.85 C:3 9.55 -12.80 C:20 17.61 -7.30 C:24 21.44 -7.76 C:6 13.40 -13.54 C:15 17.21 -10.97 C:17 17.21 -8.65 C:5 12.05 -12.80 C:9 13.40 -10.55 C:8 14.61 -11.30 C:10 12.05 -11.30 C:13 15.90 -9.12 C:14 15.90 -10.55 30 1 -2 31 2 -2 32 3 -2 33 4 -1 36 5 -2 6 24 1 7 24 1 26 8 -2 34 9 -1 35 10 -1 25 11 -1 27 12 -2 28 13 -2 29 14 -1 15 18 1 15 25 1 16 17 1 16 26 1 17 27 1 18 34 1 19 20 1 19 32 1 20 35 1 21 25 1 21 31 1 22 29 1 22 30 1 23 28 1 23 33 1 24 27 1 26 30 1 28 31 1 29 36 1 30 35 1 31 34 1 32 33 1 32 34 1 33 36 1 35 36 1', '36 39 H 16.90 -9.67 H 12.05 -13.90 H 13.40 -11.61 H 14.61 -10.19 H 15.90 -11.61 C 23.84 -8.52 C 21.96 -10.19 C 16.71 -6.22 C 12.05 -9.83 C 15.90 -7.67 O 8.37 -13.54 O 21.90 -6.42 O 13.40 -14.94 O 17.61 -12.31 C 9.55 -11.30 C 19.08 -7.01 C 20.03 -8.06 C 10.81 -10.55 C 13.40 -9.12 C 14.61 -8.36 C 10.81 -13.54 C 18.05 -9.83 C 14.61 -12.80 C 22.40 -8.85 C 9.55 -12.80 C 17.61 -7.30 C 21.44 -7.76 C 13.40 -13.54 C 17.21 -10.97 C 17.21 -8.65 C 12.05 -12.80 C 13.40 -10.55 C 14.61 -11.30 C 12.05 -11.30 C 15.90 -9.12 C 15.90 -10.55 30 1 -2 31 2 -2 32 3 -2 33 4 -1 36 5 -2 6 24 1 7 24 1 26 8 -2 34 9 -1 35 10 -1 25 11 -1 27 12 -2 28 13 -2 29 14 -1 15 18 1 15 25 1 16 17 1 16 26 1 17 27 1 18 34 1 19 20 1 19 32 1 20 35 1 21 25 1 21 31 1 22 29 1 22 30 1 23 28 1 23 33 1 24 27 1 26 30 1 28 31 1 29 36 1 30 35 1 31 34 1 32 33 1 32 34 1 33 36 1 35 36 1', '36 39 H 16.90 -9.67 H 12.05 -13.90 H 13.40 -11.61 H 14.61 -10.19 H 15.90 -11.61 C:20 23.84 -8.52 C:18 21.96 -10.19 C:19 16.71 -6.22 C:14 12.05 -9.83 C:15 15.90 -7.67 O 8.37 -13.54 O 21.90 -6.42 O 13.40 -14.94 O 17.61 -12.31 C:32 9.55 -11.30 C:34 19.08 -7.01 C:32 20.03 -8.06 C:39 10.81 -10.55 C:22 13.40 -9.12 C:43 14.61 -8.36 C:33 10.81 -13.54 C:42 18.05 -9.83 C:42 14.61 -12.80 C:35 22.40 -8.85 C:72 9.55 -12.80 C:37 17.61 -7.30 C:78 21.44 -7.76 C:70 13.40 -13.54 C:71 17.21 -10.97 C:58 17.21 -8.65 C:53 12.05 -12.80 C:56 13.40 -10.55 C:32 14.61 -11.30 C:38 12.05 -11.30 C:43 15.90 -9.12 C:62 15.90 -10.55 30 1 -2 31 2 -2 32 3 -2 33 4 -1 36 5 -2 6 24 1 7 24 1 26 8 -2 34 9 -1 35 10 -1 25 11 -1 27 12 -2 28 13 -2 29 14 -1 15 18 1 15 25 1 16 17 1 16 26 1 17 27 1 18 34 1 19 20 1 19 32 1 20 35 1 21 25 1 21 31 1 22 29 1 22 30 1 23 28 1 23 33 1 24 27 1 26 30 1 28 31 1 29 36 1 30 35 1 31 34 1 32 33 1 32 34 1 33 36 1 35 36 1', 'C27H48O4', 436.326, 'M', 'np03_384_7', 2412, '', '', '2', 1, NULL, NULL),
(10051, 'Certonardosterol G', '', 'Steroids', 'Cholestanes', '', '[H][C@:17]3([C@H:20]([CH3:21])[CH:22]=[CH:23][C@H:24](O)[CH:25]([CH3:27])[CH3:26])[CH2:16][C@@H:15](O)[C@@:14]4([H])[C@:8]2([H])[CH2:7][C@H:6](O)[C@@:5]1([H])[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18]', '[H][C@]3([C@H](C)C=C[C@H](O)C(C)C)C[C@@H](O)[C@@]4([H])[C@]2([H])C[C@H](O)[C@@]1([H])C[C@@H](O)CC[C@]1(C)[C@@]2([H])CC[C@]34C', '[H][C@:58]3([C@H:41]([CH3:21])[CH:139]=[CH:130][C@H:79](O)[CH:35]([CH3:19])[CH3:19])[CH2:43][C@@H:71](O)[C@@:62]4([H])[C@:32]2([H])[CH2:42][C@H:70](O)[C@@:53]1([H])[CH2:33][C@@H:72](O)[CH2:32][CH2:39][C@:38]1([CH3:14])[C@@:56]2([H])[CH2:22][CH2:43][C@:43]34[CH3:15]', '36 39 H 16.90 -9.67 H 12.05 -13.90 H 13.40 -11.61 H 14.61 -10.19 H 15.90 -11.61 C:27 21.96 -10.19 C:26 23.84 -8.52 C:21 16.71 -6.22 C:19 12.05 -9.83 C:18 15.90 -7.67 O 21.90 -6.42 O 8.37 -13.54 O 13.40 -14.94 O 17.61 -12.31 C:22 19.08 -7.01 C:23 20.03 -8.06 C:2 9.55 -11.30 C:1 10.81 -10.55 C:11 13.40 -9.12 C:12 14.61 -8.36 C:4 10.81 -13.54 C:16 18.05 -9.83 C:7 14.61 -12.80 C:25 22.40 -8.85 C:20 17.61 -7.30 C:24 21.44 -7.76 C:3 9.55 -12.80 C:6 13.40 -13.54 C:15 17.21 -10.97 C:17 17.21 -8.65 C:5 12.05 -12.80 C:9 13.40 -10.55 C:8 14.61 -11.30 C:14 15.90 -10.55 C:10 12.05 -11.30 C:13 15.90 -9.12 30 1 -2 31 2 -2 32 3 -2 33 4 -1 34 5 -2 6 24 1 7 24 1 25 8 -2 35 9 -1 36 10 -1 26 11 -2 27 12 -1 28 13 -2 29 14 -1 15 16 2 15 25 1 16 26 1 17 18 1 17 27 1 18 35 1 19 20 1 19 32 1 20 36 1 21 27 1 21 31 1 22 29 1 22 30 1 23 28 1 23 33 1 24 26 1 25 30 1 28 31 1 29 34 1 30 36 1 31 35 1 32 33 1 32 35 1 33 34 1 34 36 1', '36 39 H 16.90 -9.67 H 12.05 -13.90 H 13.40 -11.61 H 14.61 -10.19 H 15.90 -11.61 C 21.96 -10.19 C 23.84 -8.52 C 16.71 -6.22 C 12.05 -9.83 C 15.90 -7.67 O 21.90 -6.42 O 8.37 -13.54 O 13.40 -14.94 O 17.61 -12.31 C 19.08 -7.01 C 20.03 -8.06 C 9.55 -11.30 C 10.81 -10.55 C 13.40 -9.12 C 14.61 -8.36 C 10.81 -13.54 C 18.05 -9.83 C 14.61 -12.80 C 22.40 -8.85 C 17.61 -7.30 C 21.44 -7.76 C 9.55 -12.80 C 13.40 -13.54 C 17.21 -10.97 C 17.21 -8.65 C 12.05 -12.80 C 13.40 -10.55 C 14.61 -11.30 C 15.90 -10.55 C 12.05 -11.30 C 15.90 -9.12 30 1 -2 31 2 -2 32 3 -2 33 4 -1 34 5 -2 6 24 1 7 24 1 25 8 -2 35 9 -1 36 10 -1 26 11 -2 27 12 -1 28 13 -2 29 14 -1 15 16 2 15 25 1 16 26 1 17 18 1 17 27 1 18 35 1 19 20 1 19 32 1 20 36 1 21 27 1 21 31 1 22 29 1 22 30 1 23 28 1 23 33 1 24 26 1 25 30 1 28 31 1 29 34 1 30 36 1 31 35 1 32 33 1 32 35 1 33 34 1 34 36 1', '36 39 H 16.90 -9.67 H 12.05 -13.90 H 13.40 -11.61 H 14.61 -10.19 H 15.90 -11.61 C:19 21.96 -10.19 C:19 23.84 -8.52 C:21 16.71 -6.22 C:14 12.05 -9.83 C:15 15.90 -7.67 O 21.90 -6.42 O 8.37 -13.54 O 13.40 -14.94 O 17.61 -12.31 C:139 19.08 -7.01 C:130 20.03 -8.06 C:32 9.55 -11.30 C:39 10.81 -10.55 C:22 13.40 -9.12 C:43 14.61 -8.36 C:33 10.81 -13.54 C:43 18.05 -9.83 C:42 14.61 -12.80 C:35 22.40 -8.85 C:41 17.61 -7.30 C:79 21.44 -7.76 C:72 9.55 -12.80 C:70 13.40 -13.54 C:71 17.21 -10.97 C:58 17.21 -8.65 C:53 12.05 -12.80 C:56 13.40 -10.55 C:32 14.61 -11.30 C:62 15.90 -10.55 C:38 12.05 -11.30 C:43 15.90 -9.12 30 1 -2 31 2 -2 32 3 -2 33 4 -1 34 5 -2 6 24 1 7 24 1 25 8 -2 35 9 -1 36 10 -1 26 11 -2 27 12 -1 28 13 -2 29 14 -1 15 16 2 15 25 1 16 26 1 17 18 1 17 27 1 18 35 1 19 20 1 19 32 1 20 36 1 21 27 1 21 31 1 22 29 1 22 30 1 23 28 1 23 33 1 24 26 1 25 30 1 28 31 1 29 34 1 30 36 1 31 35 1 32 33 1 32 35 1 33 34 1 34 36 1', 'C27H46O4', 434.326, 'M', 'np03_384_8', 2412, '', '', '2', 1, NULL, NULL),
(10052, 'Certonardosterol H', '', 'Steroids', 'Cholestanes', '', '[H][C@:17]3([C@H:20]([CH3:21])[CH:22]=[CH:23][CH:24]([CH3:26])[CH2:25]O)[CH2:16][C@@H:15](O)[C@@:14]4([H])[C@:8]2([H])[CH2:7][C@H:6](O)[C@@:5]1([H])[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18]', '[H][C@]3([C@H](C)C=CC(C)CO)C[C@@H](O)[C@@]4([H])[C@]2([H])C[C@H](O)[C@@]1([H])C[C@@H](O)CC[C@]1(C)[C@@]2([H])CC[C@]34C', '[H][C@:58]3([C@H:41]([CH3:21])[CH:138]=[CH:132][CH:41]([CH3:17])[CH2:68]O)[CH2:43][C@@H:71](O)[C@@:62]4([H])[C@:32]2([H])[CH2:42][C@H:70](O)[C@@:53]1([H])[CH2:33][C@@H:72](O)[CH2:32][CH2:39][C@:38]1([CH3:14])[C@@:56]2([H])[CH2:22][CH2:43][C@:43]34[CH3:15]', '35 38 H 17.66 -9.69 H 12.80 -13.93 H 14.15 -11.63 H 15.36 -10.21 H 16.66 -11.63 C:26 22.64 -6.44 C:21 17.47 -6.23 C:19 12.80 -9.85 C:18 16.66 -7.68 O 22.72 -10.21 O 9.11 -13.57 O 14.15 -14.97 O 18.37 -12.33 C:23 20.79 -8.08 C:22 19.84 -7.02 C:25 23.17 -8.87 C:2 10.29 -11.32 C:1 11.56 -10.57 C:11 14.15 -9.14 C:12 15.36 -8.38 C:4 11.56 -13.57 C:16 18.81 -9.85 C:7 15.36 -12.82 C:24 22.21 -7.77 C:20 18.37 -7.31 C:3 10.29 -12.82 C:6 14.15 -13.57 C:15 17.97 -10.99 C:17 17.97 -8.67 C:5 12.80 -12.82 C:9 14.15 -10.57 C:8 15.36 -11.32 C:14 16.66 -10.57 C:10 12.80 -11.32 C:13 16.66 -9.14 29 1 -2 30 2 -2 31 3 -2 32 4 -1 33 5 -2 6 24 1 25 7 -2 34 8 -1 35 9 -1 10 16 1 26 11 -1 27 12 -2 28 13 -1 14 15 2 14 24 1 15 25 1 16 24 1 17 18 1 17 26 1 18 34 1 19 20 1 19 31 1 20 35 1 21 26 1 21 30 1 22 28 1 22 29 1 23 27 1 23 32 1 25 29 1 27 30 1 28 33 1 29 35 1 30 34 1 31 32 1 31 34 1 32 33 1 33 35 1', '35 38 H 17.66 -9.69 H 12.80 -13.93 H 14.15 -11.63 H 15.36 -10.21 H 16.66 -11.63 C 22.64 -6.44 C 17.47 -6.23 C 12.80 -9.85 C 16.66 -7.68 O 22.72 -10.21 O 9.11 -13.57 O 14.15 -14.97 O 18.37 -12.33 C 20.79 -8.08 C 19.84 -7.02 C 23.17 -8.87 C 10.29 -11.32 C 11.56 -10.57 C 14.15 -9.14 C 15.36 -8.38 C 11.56 -13.57 C 18.81 -9.85 C 15.36 -12.82 C 22.21 -7.77 C 18.37 -7.31 C 10.29 -12.82 C 14.15 -13.57 C 17.97 -10.99 C 17.97 -8.67 C 12.80 -12.82 C 14.15 -10.57 C 15.36 -11.32 C 16.66 -10.57 C 12.80 -11.32 C 16.66 -9.14 29 1 -2 30 2 -2 31 3 -2 32 4 -1 33 5 -2 6 24 1 25 7 -2 34 8 -1 35 9 -1 10 16 1 26 11 -1 27 12 -2 28 13 -1 14 15 2 14 24 1 15 25 1 16 24 1 17 18 1 17 26 1 18 34 1 19 20 1 19 31 1 20 35 1 21 26 1 21 30 1 22 28 1 22 29 1 23 27 1 23 32 1 25 29 1 27 30 1 28 33 1 29 35 1 30 34 1 31 32 1 31 34 1 32 33 1 33 35 1', '35 38 H 17.66 -9.69 H 12.80 -13.93 H 14.15 -11.63 H 15.36 -10.21 H 16.66 -11.63 C:17 22.64 -6.44 C:21 17.47 -6.23 C:14 12.80 -9.85 C:15 16.66 -7.68 O 22.72 -10.21 O 9.11 -13.57 O 14.15 -14.97 O 18.37 -12.33 C:132 20.79 -8.08 C:138 19.84 -7.02 C:68 23.17 -8.87 C:32 10.29 -11.32 C:39 11.56 -10.57 C:22 14.15 -9.14 C:43 15.36 -8.38 C:33 11.56 -13.57 C:43 18.81 -9.85 C:42 15.36 -12.82 C:41 22.21 -7.77 C:41 18.37 -7.31 C:72 10.29 -12.82 C:70 14.15 -13.57 C:71 17.97 -10.99 C:58 17.97 -8.67 C:53 12.80 -12.82 C:56 14.15 -10.57 C:32 15.36 -11.32 C:62 16.66 -10.57 C:38 12.80 -11.32 C:43 16.66 -9.14 29 1 -2 30 2 -2 31 3 -2 32 4 -1 33 5 -2 6 24 1 25 7 -2 34 8 -1 35 9 -1 10 16 1 26 11 -1 27 12 -2 28 13 -1 14 15 2 14 24 1 15 25 1 16 24 1 17 18 1 17 26 1 18 34 1 19 20 1 19 31 1 20 35 1 21 26 1 21 30 1 22 28 1 22 29 1 23 27 1 23 32 1 25 29 1 27 30 1 28 33 1 29 35 1 30 34 1 31 32 1 31 34 1 32 33 1 33 35 1', 'C26H44O4', 420.315, 'M', 'np03_384_9', 2412, '', '', '2', 1, NULL, NULL),
(10053, 'Certonardosterol I', '', 'Steroids', 'Campestanes', '', '[H][C@:17]1([C@H:20]([CH3:21])[CH:22]=[C:23]([CH3:23001])[C@H:24]([CH3:24001])[C@@H:25]([CH3:27])[CH2:26]O)[CH2:16][C@@H:15](O)[C@:14]4([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O)[CH2:4][C@:5]2([H])[C@@H:6](O)[CH2:7][C@:8]34O', '[H][C@]1([C@H](C)C=C(C)[C@H](C)[C@@H](C)CO)C[C@@H](O)[C@]4([H])[C@]1(C)CC[C@]3([H])[C@@]2(C)CC[C@H](O)C[C@]2([H])[C@@H](O)C[C@]34O', '[H][C@:59]1([C@H:35]([CH3:21])[CH:133]=[C:136]([CH3:14])[C@H:46]([CH3:16])[C@@H:39]([CH3:14])[CH2:67]O)[CH2:43][C@@H:71](O)[C@:63]4([H])[C@:44]1([CH3:17])[CH2:43][CH2:20][C@:57]3([H])[C@@:38]2([CH3:14])[CH2:39][CH2:32][C@H:72](O)[CH2:32][C@:54]2([H])[C@@H:68](O)[CH2:50][C@:78]34O', '38 41 H 16.46 -9.67 H 11.64 -13.87 H 12.98 -11.60 H 15.47 -11.60 C:23001 19.13 -9.40 C:21 16.27 -6.23 C:27 21.50 -10.19 C:24001 21.44 -6.43 C:19 11.64 -9.83 C:18 15.47 -7.68 O 24.31 -9.56 O 7.99 -13.51 O 12.98 -14.90 O 17.16 -12.29 O 14.18 -9.83 C:22 18.63 -7.03 C:26 23.37 -8.53 C:2 9.16 -11.29 C:1 10.41 -10.54 C:11 12.98 -9.12 C:12 14.18 -8.37 C:4 10.41 -13.51 C:16 17.60 -9.83 C:7 14.18 -12.78 C:23 19.58 -8.07 C:20 17.16 -7.32 C:25 21.94 -8.85 C:3 9.16 -12.78 C:24 20.99 -7.77 C:6 12.98 -13.51 C:15 16.77 -10.96 C:17 16.77 -8.66 C:5 11.64 -12.78 C:9 12.98 -10.54 C:10 11.64 -11.29 C:13 15.47 -9.12 C:14 15.47 -10.54 C:8 14.18 -11.29 32 1 -2 33 2 -2 34 3 -2 37 4 -2 5 25 1 26 6 -2 27 7 -2 29 8 -2 35 9 -1 36 10 -1 11 17 1 28 12 -1 30 13 -2 31 14 -1 38 15 -1 16 25 2 16 26 1 17 27 1 18 19 1 18 28 1 19 35 1 20 21 1 20 34 1 21 36 1 22 28 1 22 33 1 23 31 1 23 32 1 24 30 1 24 38 1 25 29 1 26 32 1 27 29 1 30 33 1 31 37 1 32 36 1 33 35 1 34 35 1 34 38 1 36 37 1 37 38 1', '38 41 H 16.46 -9.67 H 11.64 -13.87 H 12.98 -11.60 H 15.47 -11.60 C 19.13 -9.40 C 16.27 -6.23 C 21.50 -10.19 C 21.44 -6.43 C 11.64 -9.83 C 15.47 -7.68 O 24.31 -9.56 O 7.99 -13.51 O 12.98 -14.90 O 17.16 -12.29 O 14.18 -9.83 C 18.63 -7.03 C 23.37 -8.53 C 9.16 -11.29 C 10.41 -10.54 C 12.98 -9.12 C 14.18 -8.37 C 10.41 -13.51 C 17.60 -9.83 C 14.18 -12.78 C 19.58 -8.07 C 17.16 -7.32 C 21.94 -8.85 C 9.16 -12.78 C 20.99 -7.77 C 12.98 -13.51 C 16.77 -10.96 C 16.77 -8.66 C 11.64 -12.78 C 12.98 -10.54 C 11.64 -11.29 C 15.47 -9.12 C 15.47 -10.54 C 14.18 -11.29 32 1 -2 33 2 -2 34 3 -2 37 4 -2 5 25 1 26 6 -2 27 7 -2 29 8 -2 35 9 -1 36 10 -1 11 17 1 28 12 -1 30 13 -2 31 14 -1 38 15 -1 16 25 2 16 26 1 17 27 1 18 19 1 18 28 1 19 35 1 20 21 1 20 34 1 21 36 1 22 28 1 22 33 1 23 31 1 23 32 1 24 30 1 24 38 1 25 29 1 26 32 1 27 29 1 30 33 1 31 37 1 32 36 1 33 35 1 34 35 1 34 38 1 36 37 1 37 38 1', '38 41 H 16.46 -9.67 H 11.64 -13.87 H 12.98 -11.60 H 15.47 -11.60 C:14 19.13 -9.40 C:21 16.27 -6.23 C:14 21.50 -10.19 C:16 21.44 -6.43 C:14 11.64 -9.83 C:17 15.47 -7.68 O 24.31 -9.56 O 7.99 -13.51 O 12.98 -14.90 O 17.16 -12.29 O 14.18 -9.83 C:133 18.63 -7.03 C:67 23.37 -8.53 C:32 9.16 -11.29 C:39 10.41 -10.54 C:20 12.98 -9.12 C:43 14.18 -8.37 C:32 10.41 -13.51 C:43 17.60 -9.83 C:50 14.18 -12.78 C:136 19.58 -8.07 C:35 17.16 -7.32 C:39 21.94 -8.85 C:72 9.16 -12.78 C:46 20.99 -7.77 C:68 12.98 -13.51 C:71 16.77 -10.96 C:59 16.77 -8.66 C:54 11.64 -12.78 C:57 12.98 -10.54 C:38 11.64 -11.29 C:44 15.47 -9.12 C:63 15.47 -10.54 C:78 14.18 -11.29 32 1 -2 33 2 -2 34 3 -2 37 4 -2 5 25 1 26 6 -2 27 7 -2 29 8 -2 35 9 -1 36 10 -1 11 17 1 28 12 -1 30 13 -2 31 14 -1 38 15 -1 16 25 2 16 26 1 17 27 1 18 19 1 18 28 1 19 35 1 20 21 1 20 34 1 21 36 1 22 28 1 22 33 1 23 31 1 23 32 1 24 30 1 24 38 1 25 29 1 26 32 1 27 29 1 30 33 1 31 37 1 32 36 1 33 35 1 34 35 1 34 38 1 36 37 1 37 38 1', 'C29H50O5', 478.339, 'M', 'np03_384_10', 2412, '', '', '2', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(10054, 'Certonardosterol J', '', 'Steroids', 'Campestanes', '', '[H][C@:17]3([C@H:20]([CH3:21])[CH:22]=[C:23]([CH3:23001])[C@H:24]([CH3:24001])[C@@H:25]([CH3:27])[CH2:26]O)[CH2:16][C@@H:15](O)[C@@:14]4([H])[C@:8]2([H])[CH2:7][C@H:6](O)[C@@:5]1([H])[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18]', '[H][C@]3([C@H](C)C=C(C)[C@H](C)[C@@H](C)CO)C[C@@H](O)[C@@]4([H])[C@]2([H])C[C@H](O)[C@@]1([H])C[C@@H](O)CC[C@]1(C)[C@@]2([H])CC[C@]34C', '[H][C@:58]3([C@H:36]([CH3:21])[CH:133]=[C:136]([CH3:14])[C@H:46]([CH3:16])[C@@H:39]([CH3:14])[CH2:67]O)[CH2:42][C@@H:71](O)[C@@:62]4([H])[C@:32]2([H])[CH2:42][C@H:70](O)[C@@:53]1([H])[CH2:33][C@@H:72](O)[CH2:32][CH2:39][C@:38]1([CH3:14])[C@@:56]2([H])[CH2:22][CH2:43][C@:43]34[CH3:16]', '38 41 H 16.45 -9.67 H 11.60 -13.90 H 12.95 -11.61 H 14.16 -10.19 H 15.45 -11.61 C:23001 19.13 -9.39 C:21 16.26 -6.22 C:27 21.51 -10.19 C:24001 21.45 -6.42 C:19 11.60 -9.83 C:18 15.45 -7.67 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 C:22 18.63 -7.01 C:26 23.39 -8.52 C:2 9.10 -11.30 C:1 10.36 -10.55 C:11 12.95 -9.12 C:12 14.16 -8.36 C:4 10.36 -13.54 C:16 17.60 -9.83 C:7 14.16 -12.80 C:23 19.58 -8.06 C:20 17.16 -7.30 C:25 21.95 -8.85 C:3 9.10 -12.80 C:24 20.99 -7.76 C:6 12.95 -13.54 C:15 16.76 -10.97 C:17 16.76 -8.65 C:5 11.60 -12.80 C:9 12.95 -10.55 C:8 14.16 -11.30 C:10 11.60 -11.30 C:13 15.45 -9.12 C:14 15.45 -10.55 32 1 -2 33 2 -2 34 3 -2 35 4 -1 38 5 -2 6 25 1 26 7 -2 27 8 -2 29 9 -2 36 10 -1 37 11 -1 12 17 1 28 13 -1 30 14 -2 31 15 -1 16 25 2 16 26 1 17 27 1 18 19 1 18 28 1 19 36 1 20 21 1 20 34 1 21 37 1 22 28 1 22 33 1 23 31 1 23 32 1 24 30 1 24 35 1 25 29 1 26 32 1 27 29 1 30 33 1 31 38 1 32 37 1 33 36 1 34 35 1 34 36 1 35 38 1 37 38 1', '38 41 H 16.45 -9.67 H 11.60 -13.90 H 12.95 -11.61 H 14.16 -10.19 H 15.45 -11.61 C 19.13 -9.39 C 16.26 -6.22 C 21.51 -10.19 C 21.45 -6.42 C 11.60 -9.83 C 15.45 -7.67 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 C 18.63 -7.01 C 23.39 -8.52 C 9.10 -11.30 C 10.36 -10.55 C 12.95 -9.12 C 14.16 -8.36 C 10.36 -13.54 C 17.60 -9.83 C 14.16 -12.80 C 19.58 -8.06 C 17.16 -7.30 C 21.95 -8.85 C 9.10 -12.80 C 20.99 -7.76 C 12.95 -13.54 C 16.76 -10.97 C 16.76 -8.65 C 11.60 -12.80 C 12.95 -10.55 C 14.16 -11.30 C 11.60 -11.30 C 15.45 -9.12 C 15.45 -10.55 32 1 -2 33 2 -2 34 3 -2 35 4 -1 38 5 -2 6 25 1 26 7 -2 27 8 -2 29 9 -2 36 10 -1 37 11 -1 12 17 1 28 13 -1 30 14 -2 31 15 -1 16 25 2 16 26 1 17 27 1 18 19 1 18 28 1 19 36 1 20 21 1 20 34 1 21 37 1 22 28 1 22 33 1 23 31 1 23 32 1 24 30 1 24 35 1 25 29 1 26 32 1 27 29 1 30 33 1 31 38 1 32 37 1 33 36 1 34 35 1 34 36 1 35 38 1 37 38 1', '38 41 H 16.45 -9.67 H 11.60 -13.90 H 12.95 -11.61 H 14.16 -10.19 H 15.45 -11.61 C:14 19.13 -9.39 C:21 16.26 -6.22 C:14 21.51 -10.19 C:16 21.45 -6.42 C:14 11.60 -9.83 C:16 15.45 -7.67 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 C:133 18.63 -7.01 C:67 23.39 -8.52 C:32 9.10 -11.30 C:39 10.36 -10.55 C:22 12.95 -9.12 C:43 14.16 -8.36 C:33 10.36 -13.54 C:42 17.60 -9.83 C:42 14.16 -12.80 C:136 19.58 -8.06 C:36 17.16 -7.30 C:39 21.95 -8.85 C:72 9.10 -12.80 C:46 20.99 -7.76 C:70 12.95 -13.54 C:71 16.76 -10.97 C:58 16.76 -8.65 C:53 11.60 -12.80 C:56 12.95 -10.55 C:32 14.16 -11.30 C:38 11.60 -11.30 C:43 15.45 -9.12 C:62 15.45 -10.55 32 1 -2 33 2 -2 34 3 -2 35 4 -1 38 5 -2 6 25 1 26 7 -2 27 8 -2 29 9 -2 36 10 -1 37 11 -1 12 17 1 28 13 -1 30 14 -2 31 15 -1 16 25 2 16 26 1 17 27 1 18 19 1 18 28 1 19 36 1 20 21 1 20 34 1 21 37 1 22 28 1 22 33 1 23 31 1 23 32 1 24 30 1 24 35 1 25 29 1 26 32 1 27 29 1 30 33 1 31 38 1 32 37 1 33 36 1 34 35 1 34 36 1 35 38 1 37 38 1', 'C29H50O4', 462.348, 'M', 'np03_384_11', 2412, '', '', '1', 1, NULL, NULL),
(10055, 'Certonardosterol K', '', 'Steroids', 'Campestanes', '', '[H][C@:17]1([C@H:20]([CH3:21])[CH:22]=[CH:23][CH:24]([CH3:24001])[CH2:25][CH2:26]O)[CH2:16][C@@H:15](O)[C@:14]4([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@H:4](O)[C@:5]2([H])[C@@H:6](O)[CH2:7][C@:8]34O', '[H][C@]1([C@H](C)C=CC(C)CCO)C[C@@H](O)[C@]4([H])[C@]1(C)CC[C@]3([H])[C@@]2(C)CC[C@H](O)[C@H](O)[C@]2([H])[C@@H](O)C[C@]34O', '[H][C@:58]1([C@H:41]([CH3:21])[CH:137]=[CH:135][CH:35]([CH3:22])[CH2:41][CH2:61]O)[CH2:43][C@@H:71](O)[C@:63]4([H])[C@:44]1([CH3:17])[CH2:43][CH2:19][C@:58]3([H])[C@@:38]2([CH3:17])[CH2:40][CH2:26][C@H:74](O)[C@H:69](O)[C@:57]2([H])[C@@H:65](O)[CH2:50][C@:77]34O', '37 40 H 16.46 -9.67 H 11.64 -13.87 H 12.98 -11.60 H 15.47 -11.60 C:24001 21.44 -6.43 C:21 16.27 -6.23 C:19 11.64 -9.83 C:18 15.47 -7.68 O 24.31 -9.56 O 7.99 -13.51 O 12.98 -14.91 O 17.16 -12.29 O 10.41 -14.91 O 14.18 -9.83 C:23 19.58 -8.07 C:22 18.63 -7.03 C:26 23.37 -8.53 C:25 21.94 -8.85 C:2 9.16 -11.29 C:1 10.41 -10.54 C:11 12.98 -9.12 C:12 14.18 -8.37 C:16 17.60 -9.83 C:7 14.18 -12.78 C:24 20.99 -7.77 C:20 17.16 -7.32 C:3 9.16 -12.78 C:6 12.98 -13.51 C:15 16.77 -10.96 C:4 10.41 -13.51 C:17 16.77 -8.66 C:5 11.64 -12.78 C:9 12.98 -10.54 C:14 15.47 -10.54 C:10 11.64 -11.29 C:13 15.47 -9.12 C:8 14.18 -11.29 31 1 -2 32 2 -2 33 3 -2 34 4 -2 5 25 1 26 6 -2 35 7 -1 36 8 -1 9 17 1 27 10 -1 28 11 -2 29 12 -1 30 13 -1 37 14 -1 15 16 2 15 25 1 16 26 1 17 18 1 18 25 1 19 20 1 19 27 1 20 35 1 21 22 1 21 33 1 22 36 1 23 29 1 23 31 1 24 28 1 24 37 1 26 31 1 27 30 1 28 32 1 29 34 1 30 32 1 31 36 1 32 35 1 33 35 1 33 37 1 34 36 1 34 37 1', '37 40 H 16.46 -9.67 H 11.64 -13.87 H 12.98 -11.60 H 15.47 -11.60 C 21.44 -6.43 C 16.27 -6.23 C 11.64 -9.83 C 15.47 -7.68 O 24.31 -9.56 O 7.99 -13.51 O 12.98 -14.91 O 17.16 -12.29 O 10.41 -14.91 O 14.18 -9.83 C 19.58 -8.07 C 18.63 -7.03 C 23.37 -8.53 C 21.94 -8.85 C 9.16 -11.29 C 10.41 -10.54 C 12.98 -9.12 C 14.18 -8.37 C 17.60 -9.83 C 14.18 -12.78 C 20.99 -7.77 C 17.16 -7.32 C 9.16 -12.78 C 12.98 -13.51 C 16.77 -10.96 C 10.41 -13.51 C 16.77 -8.66 C 11.64 -12.78 C 12.98 -10.54 C 15.47 -10.54 C 11.64 -11.29 C 15.47 -9.12 C 14.18 -11.29 31 1 -2 32 2 -2 33 3 -2 34 4 -2 5 25 1 26 6 -2 35 7 -1 36 8 -1 9 17 1 27 10 -1 28 11 -2 29 12 -1 30 13 -1 37 14 -1 15 16 2 15 25 1 16 26 1 17 18 1 18 25 1 19 20 1 19 27 1 20 35 1 21 22 1 21 33 1 22 36 1 23 29 1 23 31 1 24 28 1 24 37 1 26 31 1 27 30 1 28 32 1 29 34 1 30 32 1 31 36 1 32 35 1 33 35 1 33 37 1 34 36 1 34 37 1', '37 40 H 16.46 -9.67 H 11.64 -13.87 H 12.98 -11.60 H 15.47 -11.60 C:22 21.44 -6.43 C:21 16.27 -6.23 C:17 11.64 -9.83 C:17 15.47 -7.68 O 24.31 -9.56 O 7.99 -13.51 O 12.98 -14.91 O 17.16 -12.29 O 10.41 -14.91 O 14.18 -9.83 C:135 19.58 -8.07 C:137 18.63 -7.03 C:61 23.37 -8.53 C:41 21.94 -8.85 C:26 9.16 -11.29 C:40 10.41 -10.54 C:19 12.98 -9.12 C:43 14.18 -8.37 C:43 17.60 -9.83 C:50 14.18 -12.78 C:35 20.99 -7.77 C:41 17.16 -7.32 C:74 9.16 -12.78 C:65 12.98 -13.51 C:71 16.77 -10.96 C:69 10.41 -13.51 C:58 16.77 -8.66 C:57 11.64 -12.78 C:58 12.98 -10.54 C:63 15.47 -10.54 C:38 11.64 -11.29 C:44 15.47 -9.12 C:77 14.18 -11.29 31 1 -2 32 2 -2 33 3 -2 34 4 -2 5 25 1 26 6 -2 35 7 -1 36 8 -1 9 17 1 27 10 -1 28 11 -2 29 12 -1 30 13 -1 37 14 -1 15 16 2 15 25 1 16 26 1 17 18 1 18 25 1 19 20 1 19 27 1 20 35 1 21 22 1 21 33 1 22 36 1 23 29 1 23 31 1 24 28 1 24 37 1 26 31 1 27 30 1 28 32 1 29 34 1 30 32 1 31 36 1 32 35 1 33 35 1 33 37 1 34 36 1 34 37 1', 'C27H46O6', 466.317, 'M', 'np03_384_12', 2412, '', '', '2', 1, NULL, NULL),
(10056, '', '', 'Steroids', 'Cholestanes', '', '[H][C@:17]1([C@H:20]([CH3:21])[CH:22]=[CH:23][C@H:24](O)[CH:25]([CH3:26])[CH3:27])[CH2:16][C@@H:15](O)[C@:14]4([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@H:4](O)[C@:5]2([H])[C@@H:6](O)[CH2:7][C@:8]34O', '[H][C@]1([C@H](C)C=C[C@H](O)C(C)C)C[C@@H](O)[C@]4([H])[C@]1(C)CC[C@]3([H])[C@@]2(C)CC[C@H](O)[C@H](O)[C@]2([H])[C@@H](O)C[C@]34O', '[H][C@:58]1([C@H:41]([CH3:21])[CH:139]=[CH:130][C@H:79](O)[CH:35]([CH3:19])[CH3:19])[CH2:43][C@@H:71](O)[C@:63]4([H])[C@:44]1([CH3:17])[CH2:43][CH2:19][C@:58]3([H])[C@@:38]2([CH3:17])[CH2:40][CH2:26][C@H:74](O)[C@H:69](O)[C@:57]2([H])[C@@H:65](O)[CH2:50][C@:77]34O', '37 40 H 16.91 -9.67 H 12.09 -13.87 H 13.43 -11.60 H 15.92 -11.60 C:26 23.82 -8.53 C:27 21.95 -10.19 C:21 16.72 -6.23 C:18 15.92 -7.68 C:19 12.09 -9.83 O 21.89 -6.43 O 8.44 -13.51 O 13.43 -14.90 O 17.61 -12.29 O 10.86 -14.90 O 14.63 -9.83 C:22 19.08 -7.03 C:23 20.03 -8.07 C:2 9.61 -11.29 C:11 13.43 -9.12 C:1 10.86 -10.54 C:12 14.63 -8.37 C:16 18.05 -9.83 C:7 14.63 -12.78 C:25 22.39 -8.85 C:20 17.61 -7.32 C:24 21.44 -7.77 C:3 9.61 -12.78 C:6 13.43 -13.51 C:15 17.22 -10.96 C:4 10.86 -13.51 C:17 17.22 -8.66 C:5 12.09 -12.78 C:9 13.43 -10.54 C:14 15.92 -10.54 C:13 15.92 -9.12 C:10 12.09 -11.29 C:8 14.63 -11.29 31 1 -2 32 2 -2 33 3 -2 34 4 -2 5 24 1 6 24 1 25 7 -2 35 8 -1 36 9 -1 26 10 -2 27 11 -1 28 12 -2 29 13 -1 30 14 -1 37 15 -1 16 17 2 16 25 1 17 26 1 18 20 1 18 27 1 19 21 1 19 33 1 20 36 1 21 35 1 22 29 1 22 31 1 23 28 1 23 37 1 24 26 1 25 31 1 27 30 1 28 32 1 29 34 1 30 32 1 31 35 1 32 36 1 33 36 1 33 37 1 34 35 1 34 37 1', '37 40 H 16.91 -9.67 H 12.09 -13.87 H 13.43 -11.60 H 15.92 -11.60 C 23.82 -8.53 C 21.95 -10.19 C 16.72 -6.23 C 15.92 -7.68 C 12.09 -9.83 O 21.89 -6.43 O 8.44 -13.51 O 13.43 -14.90 O 17.61 -12.29 O 10.86 -14.90 O 14.63 -9.83 C 19.08 -7.03 C 20.03 -8.07 C 9.61 -11.29 C 13.43 -9.12 C 10.86 -10.54 C 14.63 -8.37 C 18.05 -9.83 C 14.63 -12.78 C 22.39 -8.85 C 17.61 -7.32 C 21.44 -7.77 C 9.61 -12.78 C 13.43 -13.51 C 17.22 -10.96 C 10.86 -13.51 C 17.22 -8.66 C 12.09 -12.78 C 13.43 -10.54 C 15.92 -10.54 C 15.92 -9.12 C 12.09 -11.29 C 14.63 -11.29 31 1 -2 32 2 -2 33 3 -2 34 4 -2 5 24 1 6 24 1 25 7 -2 35 8 -1 36 9 -1 26 10 -2 27 11 -1 28 12 -2 29 13 -1 30 14 -1 37 15 -1 16 17 2 16 25 1 17 26 1 18 20 1 18 27 1 19 21 1 19 33 1 20 36 1 21 35 1 22 29 1 22 31 1 23 28 1 23 37 1 24 26 1 25 31 1 27 30 1 28 32 1 29 34 1 30 32 1 31 35 1 32 36 1 33 36 1 33 37 1 34 35 1 34 37 1', '37 40 H 16.91 -9.67 H 12.09 -13.87 H 13.43 -11.60 H 15.92 -11.60 C:19 23.82 -8.53 C:19 21.95 -10.19 C:21 16.72 -6.23 C:17 15.92 -7.68 C:17 12.09 -9.83 O 21.89 -6.43 O 8.44 -13.51 O 13.43 -14.90 O 17.61 -12.29 O 10.86 -14.90 O 14.63 -9.83 C:139 19.08 -7.03 C:130 20.03 -8.07 C:26 9.61 -11.29 C:19 13.43 -9.12 C:40 10.86 -10.54 C:43 14.63 -8.37 C:43 18.05 -9.83 C:50 14.63 -12.78 C:35 22.39 -8.85 C:41 17.61 -7.32 C:79 21.44 -7.77 C:74 9.61 -12.78 C:65 13.43 -13.51 C:71 17.22 -10.96 C:69 10.86 -13.51 C:58 17.22 -8.66 C:57 12.09 -12.78 C:58 13.43 -10.54 C:63 15.92 -10.54 C:44 15.92 -9.12 C:38 12.09 -11.29 C:77 14.63 -11.29 31 1 -2 32 2 -2 33 3 -2 34 4 -2 5 24 1 6 24 1 25 7 -2 35 8 -1 36 9 -1 26 10 -2 27 11 -1 28 12 -2 29 13 -1 30 14 -1 37 15 -1 16 17 2 16 25 1 17 26 1 18 20 1 18 27 1 19 21 1 19 33 1 20 36 1 21 35 1 22 29 1 22 31 1 23 28 1 23 37 1 24 26 1 25 31 1 27 30 1 28 32 1 29 34 1 30 32 1 31 35 1 32 36 1 33 36 1 33 37 1 34 35 1 34 37 1', 'C27H46O6', 466.317, 'M', 'np03_384_13', 2412, '', '', '2', 1, NULL, NULL),
(10057, 'Certonardosterol L', '', 'Steroids', 'Campestanes', '', '[H][C@:17]3([C@H:20]([CH3:21])[CH:22]=[CH:23][CH:24]([CH3:24001])[CH2:25][CH2:26]O)[CH2:16][C@@H:15](O)[C@@:14]4([H])[C@:8]2([H])[CH2:7][C@H:6](O)[C@@:5]1([H])[C@@H:4](O)[C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18]', '[H][C@]3([C@H](C)C=CC(C)CCO)C[C@@H](O)[C@@]4([H])[C@]2([H])C[C@H](O)[C@@]1([H])[C@@H](O)[C@@H](O)CC[C@]1(C)[C@@]2([H])CC[C@]34C', '[H][C@:58]3([C@H:41]([CH3:21])[CH:137]=[CH:135][CH:35]([CH3:22])[CH2:41][CH2:61]O)[CH2:43][C@@H:71](O)[C@@:62]4([H])[C@:32]2([H])[CH2:42][C@H:67](O)[C@@:57]1([H])[C@@H:69](O)[C@@H:74](O)[CH2:26][CH2:39][C@:38]1([CH3:16])[C@@:57]2([H])[CH2:22][CH2:43][C@:43]34[CH3:15]', '37 40 H 16.45 -9.67 H 11.60 -13.90 H 12.95 -11.61 H 14.16 -10.19 H 15.45 -11.61 C:24001 21.45 -6.42 C:21 16.26 -6.22 C:18 15.45 -7.67 C:19 11.60 -9.83 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 O 10.36 -14.94 C:23 19.58 -8.06 C:22 18.63 -7.01 C:26 23.39 -8.52 C:25 21.95 -8.85 C:2 9.10 -11.30 C:1 10.36 -10.55 C:11 12.95 -9.12 C:12 14.16 -8.36 C:16 17.60 -9.83 C:7 14.16 -12.80 C:24 20.99 -7.76 C:20 17.16 -7.30 C:3 9.10 -12.80 C:6 12.95 -13.54 C:15 16.76 -10.97 C:4 10.36 -13.54 C:17 16.76 -8.65 C:5 11.60 -12.80 C:9 12.95 -10.55 C:8 14.16 -11.30 C:14 15.45 -10.55 C:13 15.45 -9.12 C:10 11.60 -11.30 31 1 -2 32 2 -2 33 3 -2 34 4 -1 35 5 -2 6 25 1 26 7 -2 36 8 -1 37 9 -1 10 17 1 27 11 -1 28 12 -2 29 13 -1 30 14 -1 15 16 2 15 25 1 16 26 1 17 18 1 18 25 1 19 20 1 19 27 1 20 37 1 21 22 1 21 33 1 22 36 1 23 29 1 23 31 1 24 28 1 24 34 1 26 31 1 27 30 1 28 32 1 29 35 1 30 32 1 31 36 1 32 37 1 33 34 1 33 37 1 34 35 1 35 36 1', '37 40 H 16.45 -9.67 H 11.60 -13.90 H 12.95 -11.61 H 14.16 -10.19 H 15.45 -11.61 C 21.45 -6.42 C 16.26 -6.22 C 15.45 -7.67 C 11.60 -9.83 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 O 10.36 -14.94 C 19.58 -8.06 C 18.63 -7.01 C 23.39 -8.52 C 21.95 -8.85 C 9.10 -11.30 C 10.36 -10.55 C 12.95 -9.12 C 14.16 -8.36 C 17.60 -9.83 C 14.16 -12.80 C 20.99 -7.76 C 17.16 -7.30 C 9.10 -12.80 C 12.95 -13.54 C 16.76 -10.97 C 10.36 -13.54 C 16.76 -8.65 C 11.60 -12.80 C 12.95 -10.55 C 14.16 -11.30 C 15.45 -10.55 C 15.45 -9.12 C 11.60 -11.30 31 1 -2 32 2 -2 33 3 -2 34 4 -1 35 5 -2 6 25 1 26 7 -2 36 8 -1 37 9 -1 10 17 1 27 11 -1 28 12 -2 29 13 -1 30 14 -1 15 16 2 15 25 1 16 26 1 17 18 1 18 25 1 19 20 1 19 27 1 20 37 1 21 22 1 21 33 1 22 36 1 23 29 1 23 31 1 24 28 1 24 34 1 26 31 1 27 30 1 28 32 1 29 35 1 30 32 1 31 36 1 32 37 1 33 34 1 33 37 1 34 35 1 35 36 1', '37 40 H 16.45 -9.67 H 11.60 -13.90 H 12.95 -11.61 H 14.16 -10.19 H 15.45 -11.61 C:22 21.45 -6.42 C:21 16.26 -6.22 C:15 15.45 -7.67 C:16 11.60 -9.83 O 24.34 -9.56 O 7.92 -13.54 O 12.95 -14.94 O 17.16 -12.31 O 10.36 -14.94 C:135 19.58 -8.06 C:137 18.63 -7.01 C:61 23.39 -8.52 C:41 21.95 -8.85 C:26 9.10 -11.30 C:39 10.36 -10.55 C:22 12.95 -9.12 C:43 14.16 -8.36 C:43 17.60 -9.83 C:42 14.16 -12.80 C:35 20.99 -7.76 C:41 17.16 -7.30 C:74 9.10 -12.80 C:67 12.95 -13.54 C:71 16.76 -10.97 C:69 10.36 -13.54 C:58 16.76 -8.65 C:57 11.60 -12.80 C:57 12.95 -10.55 C:32 14.16 -11.30 C:62 15.45 -10.55 C:43 15.45 -9.12 C:38 11.60 -11.30 31 1 -2 32 2 -2 33 3 -2 34 4 -1 35 5 -2 6 25 1 26 7 -2 36 8 -1 37 9 -1 10 17 1 27 11 -1 28 12 -2 29 13 -1 30 14 -1 15 16 2 15 25 1 16 26 1 17 18 1 18 25 1 19 20 1 19 27 1 20 37 1 21 22 1 21 33 1 22 36 1 23 29 1 23 31 1 24 28 1 24 34 1 26 31 1 27 30 1 28 32 1 29 35 1 30 32 1 31 36 1 32 37 1 33 34 1 33 37 1 34 35 1 35 36 1', 'C27H46O5', 450.326, 'M', 'np03_384_14', 2412, '', '', '2', 1, NULL, NULL),
(10058, 'Certonardosterol M', '', 'Steroids', 'Campestanes', '', '[H][C@:17]1([C@H:20]([CH3:21])[CH2:22][CH2:23][C@@H:24]([CH3:24001])[C@H:25]([CH3:27])[CH2:26]O)[CH2:16][C@@H:15](O)[C@:14]4([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@H:4](O)[C@:5]2([H])[C@@H:6](O)[CH2:7][C@:8]34O', '[H][C@]1([C@H](C)CC[C@@H](C)[C@H](C)CO)C[C@@H](O)[C@]4([H])[C@]1(C)CC[C@]3([H])[C@@]2(C)CC[C@H](O)[C@H](O)[C@]2([H])[C@@H](O)C[C@]34O', '[H][C@:58]1([C@H:36]([CH3:19])[CH2:35][CH2:32][C@@H:35]([CH3:12])[C@H:41]([CH3:15])[CH2:67]O)[CH2:43][C@@H:71](O)[C@:63]4([H])[C@:44]1([CH3:17])[CH2:43][CH2:19][C@:58]3([H])[C@@:38]2([CH3:17])[CH2:40][CH2:26][C@H:74](O)[C@H:69](O)[C@:57]2([H])[C@@H:65](O)[CH2:50][C@:77]34O', '38 41 H 16.46 -9.67 H 12.98 -11.60 H 11.64 -13.87 H 15.47 -11.60 C:27 21.49 -10.19 C:24001 21.43 -6.43 C:21 16.27 -6.23 C:19 11.64 -9.83 C:18 15.47 -7.68 O 24.30 -9.56 O 7.99 -13.51 O 12.98 -14.91 O 17.16 -12.29 O 10.42 -14.91 O 14.18 -9.83 C:26 23.36 -8.53 C:23 19.58 -8.07 C:22 18.63 -7.03 C:2 9.16 -11.29 C:1 10.42 -10.54 C:11 12.98 -9.12 C:12 14.18 -8.37 C:16 17.60 -9.83 C:7 14.18 -12.78 C:25 21.93 -8.85 C:24 20.98 -7.77 C:20 17.16 -7.32 C:3 9.16 -12.78 C:6 12.98 -13.51 C:15 16.77 -10.96 C:4 10.42 -13.51 C:17 16.77 -8.66 C:9 12.98 -10.54 C:5 11.64 -12.78 C:10 11.64 -11.29 C:13 15.47 -9.12 C:14 15.47 -10.54 C:8 14.18 -11.29 32 1 -2 33 2 -2 34 3 -2 37 4 -2 25 5 -1 26 6 -1 27 7 -2 35 8 -1 36 9 -1 10 16 1 28 11 -1 29 12 -2 30 13 -1 31 14 -1 38 15 -1 16 25 1 17 18 1 17 26 1 18 27 1 19 20 1 19 28 1 20 35 1 21 22 1 21 33 1 22 36 1 23 30 1 23 32 1 24 29 1 24 38 1 25 26 1 27 32 1 28 31 1 29 34 1 30 37 1 31 34 1 32 36 1 33 35 1 33 38 1 34 35 1 36 37 1 37 38 1', '38 41 H 16.46 -9.67 H 12.98 -11.60 H 11.64 -13.87 H 15.47 -11.60 C 21.49 -10.19 C 21.43 -6.43 C 16.27 -6.23 C 11.64 -9.83 C 15.47 -7.68 O 24.30 -9.56 O 7.99 -13.51 O 12.98 -14.91 O 17.16 -12.29 O 10.42 -14.91 O 14.18 -9.83 C 23.36 -8.53 C 19.58 -8.07 C 18.63 -7.03 C 9.16 -11.29 C 10.42 -10.54 C 12.98 -9.12 C 14.18 -8.37 C 17.60 -9.83 C 14.18 -12.78 C 21.93 -8.85 C 20.98 -7.77 C 17.16 -7.32 C 9.16 -12.78 C 12.98 -13.51 C 16.77 -10.96 C 10.42 -13.51 C 16.77 -8.66 C 12.98 -10.54 C 11.64 -12.78 C 11.64 -11.29 C 15.47 -9.12 C 15.47 -10.54 C 14.18 -11.29 32 1 -2 33 2 -2 34 3 -2 37 4 -2 25 5 -1 26 6 -1 27 7 -2 35 8 -1 36 9 -1 10 16 1 28 11 -1 29 12 -2 30 13 -1 31 14 -1 38 15 -1 16 25 1 17 18 1 17 26 1 18 27 1 19 20 1 19 28 1 20 35 1 21 22 1 21 33 1 22 36 1 23 30 1 23 32 1 24 29 1 24 38 1 25 26 1 27 32 1 28 31 1 29 34 1 30 37 1 31 34 1 32 36 1 33 35 1 33 38 1 34 35 1 36 37 1 37 38 1', '38 41 H 16.46 -9.67 H 12.98 -11.60 H 11.64 -13.87 H 15.47 -11.60 C:15 21.49 -10.19 C:12 21.43 -6.43 C:19 16.27 -6.23 C:17 11.64 -9.83 C:17 15.47 -7.68 O 24.30 -9.56 O 7.99 -13.51 O 12.98 -14.91 O 17.16 -12.29 O 10.42 -14.91 O 14.18 -9.83 C:67 23.36 -8.53 C:32 19.58 -8.07 C:35 18.63 -7.03 C:26 9.16 -11.29 C:40 10.42 -10.54 C:19 12.98 -9.12 C:43 14.18 -8.37 C:43 17.60 -9.83 C:50 14.18 -12.78 C:41 21.93 -8.85 C:35 20.98 -7.77 C:36 17.16 -7.32 C:74 9.16 -12.78 C:65 12.98 -13.51 C:71 16.77 -10.96 C:69 10.42 -13.51 C:58 16.77 -8.66 C:58 12.98 -10.54 C:57 11.64 -12.78 C:38 11.64 -11.29 C:44 15.47 -9.12 C:63 15.47 -10.54 C:77 14.18 -11.29 32 1 -2 33 2 -2 34 3 -2 37 4 -2 25 5 -1 26 6 -1 27 7 -2 35 8 -1 36 9 -1 10 16 1 28 11 -1 29 12 -2 30 13 -1 31 14 -1 38 15 -1 16 25 1 17 18 1 17 26 1 18 27 1 19 20 1 19 28 1 20 35 1 21 22 1 21 33 1 22 36 1 23 30 1 23 32 1 24 29 1 24 38 1 25 26 1 27 32 1 28 31 1 29 34 1 30 37 1 31 34 1 32 36 1 33 35 1 33 38 1 34 35 1 36 37 1 37 38 1', 'C28H50O6', 482.328, 'M', 'np03_384_15', 2412, '', '', '2', 1, NULL, NULL),
(10059, '9a,20-Dihydroxyecdysone', '', 'Steroids', 'Cholestanes', '', '[H][C@@:5]14[CH2:4][C@@H:3](O)[C@@H:2](O)[CH2:1][C@:10]1([CH3:19])[C@@:9]3(O)[CH2:11][CH2:12][C@:13]2([CH3:18])[C@@:17]([H])([C@@:20]([CH3:21])(O)[C@H:22](O)[CH2:23][CH2:24][C:25]([CH3:27])([CH3:26])O)[CH2:16][CH2:15][C@@:14]2(O)[C:8]3=[CH:7][C:6]4=O', '[H][C@@]14C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]3(O)CC[C@]2(C)[C@@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]2(O)C3=CC4=O', '[H][C@@:51]14[CH2:36][C@@H:70](O)[C@@H:70](O)[CH2:38][C@:43]1([CH3:30])[C@@:77]3(O)[CH2:31][CH2:30][C@:49]2([CH3:19])[C@@:50]([H])([C@@:78]([CH3:21])(O)[C@H:79](O)[CH2:28][CH2:43][C:71]([CH3:30])([CH3:29])O)[CH2:21][CH2:32][C@@:87]2(O)[C:163]3=[CH:124][C:207]4=O', '37 40 H 12.14 -14.04 H 17.23 -9.99 C:27 21.89 -10.49 C:26 23.74 -8.87 C:21 16.72 -6.62 C:18 15.95 -8.03 C:19 12.14 -10.13 O 13.46 -15.14 O 8.54 -13.77 O 8.54 -10.86 O 19.49 -6.05 O 23.23 -10.26 O 18.39 -6.25 O 15.97 -12.22 O 13.46 -12.24 C:7 14.66 -13.04 C:23 20.00 -8.41 C:24 21.37 -8.12 C:16 18.04 -10.13 C:12 14.66 -8.71 C:15 17.23 -11.26 C:11 13.46 -9.46 C:4 10.91 -13.77 C:1 10.91 -10.84 C:6 13.46 -13.77 C:8 14.66 -11.57 C:3 9.70 -13.04 C:2 9.70 -11.57 C:22 19.04 -7.38 C:25 22.33 -9.20 C:20 17.65 -7.67 C:5 12.14 -13.04 C:17 17.23 -8.99 C:13 15.95 -9.46 C:10 12.14 -11.57 C:14 15.95 -10.84 C:9 13.46 -10.84 32 1 -1 33 2 -2 3 30 1 4 30 1 31 5 -2 34 6 -1 35 7 -1 8 25 2 27 9 -1 28 10 -1 29 11 -2 12 30 1 31 13 -1 36 14 -2 37 15 -2 16 25 1 16 26 2 17 18 1 17 29 1 18 30 1 19 21 1 19 33 1 20 22 1 20 34 1 21 36 1 22 37 1 23 27 1 23 32 1 24 28 1 24 35 1 25 32 1 26 36 1 26 37 1 27 28 1 29 31 1 31 33 1 32 35 1 33 34 1 34 36 1 35 37 1', '37 40 H 12.14 -14.04 H 17.23 -9.99 C 21.89 -10.49 C 23.74 -8.87 C 16.72 -6.62 C 15.95 -8.03 C 12.14 -10.13 O 13.46 -15.14 O 8.54 -13.77 O 8.54 -10.86 O 19.49 -6.05 O 23.23 -10.26 O 18.39 -6.25 O 15.97 -12.22 O 13.46 -12.24 C 14.66 -13.04 C 20.00 -8.41 C 21.37 -8.12 C 18.04 -10.13 C 14.66 -8.71 C 17.23 -11.26 C 13.46 -9.46 C 10.91 -13.77 C 10.91 -10.84 C 13.46 -13.77 C 14.66 -11.57 C 9.70 -13.04 C 9.70 -11.57 C 19.04 -7.38 C 22.33 -9.20 C 17.65 -7.67 C 12.14 -13.04 C 17.23 -8.99 C 15.95 -9.46 C 12.14 -11.57 C 15.95 -10.84 C 13.46 -10.84 32 1 -1 33 2 -2 3 30 1 4 30 1 31 5 -2 34 6 -1 35 7 -1 8 25 2 27 9 -1 28 10 -1 29 11 -2 12 30 1 31 13 -1 36 14 -2 37 15 -2 16 25 1 16 26 2 17 18 1 17 29 1 18 30 1 19 21 1 19 33 1 20 22 1 20 34 1 21 36 1 22 37 1 23 27 1 23 32 1 24 28 1 24 35 1 25 32 1 26 36 1 26 37 1 27 28 1 29 31 1 31 33 1 32 35 1 33 34 1 34 36 1 35 37 1', '37 40 H 12.14 -14.04 H 17.23 -9.99 C:30 21.89 -10.49 C:29 23.74 -8.87 C:21 16.72 -6.62 C:19 15.95 -8.03 C:30 12.14 -10.13 O 13.46 -15.14 O 8.54 -13.77 O 8.54 -10.86 O 19.49 -6.05 O 23.23 -10.26 O 18.39 -6.25 O 15.97 -12.22 O 13.46 -12.24 C:124 14.66 -13.04 C:28 20.00 -8.41 C:43 21.37 -8.12 C:21 18.04 -10.13 C:30 14.66 -8.71 C:32 17.23 -11.26 C:31 13.46 -9.46 C:36 10.91 -13.77 C:38 10.91 -10.84 C:207 13.46 -13.77 C:163 14.66 -11.57 C:70 9.70 -13.04 C:70 9.70 -11.57 C:79 19.04 -7.38 C:71 22.33 -9.20 C:78 17.65 -7.67 C:51 12.14 -13.04 C:50 17.23 -8.99 C:49 15.95 -9.46 C:43 12.14 -11.57 C:87 15.95 -10.84 C:77 13.46 -10.84 32 1 -1 33 2 -2 3 30 1 4 30 1 31 5 -2 34 6 -1 35 7 -1 8 25 2 27 9 -1 28 10 -1 29 11 -2 12 30 1 31 13 -1 36 14 -2 37 15 -2 16 25 1 16 26 2 17 18 1 17 29 1 18 30 1 19 21 1 19 33 1 20 22 1 20 34 1 21 36 1 22 37 1 23 27 1 23 32 1 24 28 1 24 35 1 25 32 1 26 36 1 26 37 1 27 28 1 29 31 1 31 33 1 32 35 1 33 34 1 34 36 1 35 37 1', 'C27H44O8', 496.3, 'M', 'no03_450_1', 1806, '', '', '1', 1, NULL, NULL),
(10060, 'Diaulusterol B', '', 'Steroids', 'Cholestanes', '', '[H][C@:9]24[CH2:11][CH2:12][C@@:13]1([CH3:18])[C@@:14]([H])([CH2:15][CH2:16][C@:17]1([H])[C@H:20]([CH3:21])[CH2:22][CH2:23][CH2:24][C:25]([CH3:27])([CH3:26])O)[C:8]2=[CH:7][C:6](=O)[C:5]3=[CH:4][C@H:3](O)[C@H:2](O)[CH2:1][C@@:10]34[CH3:19]', '[H][C@]24CC[C@@]1(C)[C@@]([H])(CC[C@]1([H])[C@H](C)CCCC(C)(C)O)C2=CC(=O)C3=C[C@H](O)[C@H](O)C[C@@]34C', '[H][C@:47]24[CH2:21][CH2:38][C@@:44]1([CH3:12])[C@@:55]([H])([CH2:22][CH2:27][C@:55]1([H])[C@H:35]([CH3:19])[CH2:36][CH2:20][CH2:44][C:69]([CH3:29])([CH3:29])O)[C:167]2=[CH:123][C:188](=O)[C:144]3=[CH:130][C@H:65](O)[C@H:66](O)[CH2:38][C@@:40]34[CH3:21]', '34 37 H 13.40 -11.51 H 15.94 -11.51 H 17.22 -9.66 C:21 16.71 -6.25 C:27 21.95 -10.16 C:26 23.82 -8.53 C:19 12.06 -9.80 C:18 15.92 -7.67 O 13.40 -14.88 O 8.43 -13.49 O 8.43 -10.54 O 23.30 -9.93 C:7 14.61 -12.74 C:4 10.82 -13.49 C:23 20.03 -8.06 C:22 19.06 -7.01 C:24 21.42 -7.77 C:11 13.40 -9.13 C:15 17.22 -10.95 C:16 18.05 -9.80 C:12 14.61 -8.37 C:1 10.82 -10.52 C:6 13.40 -13.49 C:5 12.06 -12.74 C:8 14.61 -11.26 C:20 17.65 -7.31 C:3 9.59 -12.74 C:2 9.59 -11.26 C:25 22.39 -8.86 C:9 13.40 -10.52 C:14 15.92 -10.52 C:17 17.22 -8.65 C:10 12.06 -11.26 C:13 15.92 -9.13 30 1 -2 31 2 -2 32 3 -2 26 4 -2 5 29 1 6 29 1 33 7 -1 34 8 -1 9 23 2 27 10 -2 28 11 -2 12 29 1 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 21 1 18 30 1 19 20 1 19 31 1 20 32 1 21 34 1 22 28 1 22 33 1 23 24 1 24 33 1 25 30 1 25 31 1 26 32 1 27 28 1 30 33 1 31 34 1 32 34 1', '34 37 H 13.40 -11.51 H 15.94 -11.51 H 17.22 -9.66 C 16.71 -6.25 C 21.95 -10.16 C 23.82 -8.53 C 12.06 -9.80 C 15.92 -7.67 O 13.40 -14.88 O 8.43 -13.49 O 8.43 -10.54 O 23.30 -9.93 C 14.61 -12.74 C 10.82 -13.49 C 20.03 -8.06 C 19.06 -7.01 C 21.42 -7.77 C 13.40 -9.13 C 17.22 -10.95 C 18.05 -9.80 C 14.61 -8.37 C 10.82 -10.52 C 13.40 -13.49 C 12.06 -12.74 C 14.61 -11.26 C 17.65 -7.31 C 9.59 -12.74 C 9.59 -11.26 C 22.39 -8.86 C 13.40 -10.52 C 15.92 -10.52 C 17.22 -8.65 C 12.06 -11.26 C 15.92 -9.13 30 1 -2 31 2 -2 32 3 -2 26 4 -2 5 29 1 6 29 1 33 7 -1 34 8 -1 9 23 2 27 10 -2 28 11 -2 12 29 1 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 21 1 18 30 1 19 20 1 19 31 1 20 32 1 21 34 1 22 28 1 22 33 1 23 24 1 24 33 1 25 30 1 25 31 1 26 32 1 27 28 1 30 33 1 31 34 1 32 34 1', '34 37 H 13.40 -11.51 H 15.94 -11.51 H 17.22 -9.66 C:19 16.71 -6.25 C:29 21.95 -10.16 C:29 23.82 -8.53 C:21 12.06 -9.80 C:12 15.92 -7.67 O 13.40 -14.88 O 8.43 -13.49 O 8.43 -10.54 O 23.30 -9.93 C:123 14.61 -12.74 C:130 10.82 -13.49 C:20 20.03 -8.06 C:36 19.06 -7.01 C:44 21.42 -7.77 C:21 13.40 -9.13 C:22 17.22 -10.95 C:27 18.05 -9.80 C:38 14.61 -8.37 C:38 10.82 -10.52 C:188 13.40 -13.49 C:144 12.06 -12.74 C:167 14.61 -11.26 C:35 17.65 -7.31 C:65 9.59 -12.74 C:66 9.59 -11.26 C:69 22.39 -8.86 C:47 13.40 -10.52 C:55 15.92 -10.52 C:55 17.22 -8.65 C:40 12.06 -11.26 C:44 15.92 -9.13 30 1 -2 31 2 -2 32 3 -2 26 4 -2 5 29 1 6 29 1 33 7 -1 34 8 -1 9 23 2 27 10 -2 28 11 -2 12 29 1 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 21 1 18 30 1 19 20 1 19 31 1 20 32 1 21 34 1 22 28 1 22 33 1 23 24 1 24 33 1 25 30 1 25 31 1 26 32 1 27 28 1 30 33 1 31 34 1 32 34 1', 'C27H42O4', 430.31, 'D', 'np07_1859_1', 1537, '', '', '1', 1, NULL, NULL),
(10061, 'Hyousterones A', '', 'Steroids', 'Cholestanes', '', '[H][C@:9]24[CH2:11][CH2:12][C@:13]1([CH3:18])[C@@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][CH2:24][C:25]([CH3:26])([CH3:27])O)[CH2:16][CH2:15][C@@:14]1(O)[C:8]2=[CH:7][C:6](=O)[C:5]3=[CH:4][C@H:3](O)[C@H:2](O)[CH2:1][C@@:10]34[CH3:19]', '[H][C@]24CC[C@]1(C)[C@@]([H])([C@H](C)CCCC(C)(C)O)CC[C@@]1(O)C2=CC(=O)C3=C[C@H](O)[C@H](O)C[C@@]34C', '[H][C@:43]24[CH2:20][CH2:30][C@:46]1([CH3:15])[C@@:50]([H])([C@H:35]([CH3:19])[CH2:36][CH2:20][CH2:44][C:68]([CH3:30])([CH3:30])O)[CH2:26][CH2:30][C@@:83]1(O)[C:167]2=[CH:122][C:189](=O)[C:144]3=[CH:130][C@H:65](O)[C@H:66](O)[CH2:38][C@@:40]34[CH3:21]', '34 37 H 13.41 -11.54 H 17.20 -9.69 C:21 16.69 -6.31 C:26 23.74 -8.57 C:27 21.89 -10.20 C:19 12.08 -9.83 C:18 15.91 -7.73 O 13.41 -14.87 O 8.47 -13.49 O 8.47 -10.57 O 23.23 -9.96 O 15.93 -11.94 C:7 14.61 -12.76 C:4 10.85 -13.49 C:23 19.98 -8.11 C:22 19.02 -7.07 C:24 21.36 -7.82 C:11 13.41 -9.17 C:16 18.02 -9.83 C:12 14.61 -8.41 C:15 17.20 -10.97 C:1 10.85 -10.55 C:6 13.41 -13.49 C:5 12.08 -12.76 C:8 14.61 -11.28 C:20 17.62 -7.36 C:3 9.63 -12.76 C:2 9.63 -11.28 C:25 22.33 -8.90 C:9 13.41 -10.55 C:17 17.20 -8.69 C:10 12.08 -11.28 C:13 15.91 -9.17 C:14 15.91 -10.55 30 1 -2 31 2 -2 26 3 -2 4 29 1 5 29 1 32 6 -1 33 7 -1 8 23 2 27 9 -2 28 10 -2 11 29 1 34 12 -2 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 20 1 18 30 1 19 21 1 19 31 1 20 33 1 21 34 1 22 28 1 22 32 1 23 24 1 24 32 1 25 30 1 25 34 1 26 31 1 27 28 1 30 32 1 31 33 1 33 34 1', '34 37 H 13.41 -11.54 H 17.20 -9.69 C 16.69 -6.31 C 23.74 -8.57 C 21.89 -10.20 C 12.08 -9.83 C 15.91 -7.73 O 13.41 -14.87 O 8.47 -13.49 O 8.47 -10.57 O 23.23 -9.96 O 15.93 -11.94 C 14.61 -12.76 C 10.85 -13.49 C 19.98 -8.11 C 19.02 -7.07 C 21.36 -7.82 C 13.41 -9.17 C 18.02 -9.83 C 14.61 -8.41 C 17.20 -10.97 C 10.85 -10.55 C 13.41 -13.49 C 12.08 -12.76 C 14.61 -11.28 C 17.62 -7.36 C 9.63 -12.76 C 9.63 -11.28 C 22.33 -8.90 C 13.41 -10.55 C 17.20 -8.69 C 12.08 -11.28 C 15.91 -9.17 C 15.91 -10.55 30 1 -2 31 2 -2 26 3 -2 4 29 1 5 29 1 32 6 -1 33 7 -1 8 23 2 27 9 -2 28 10 -2 11 29 1 34 12 -2 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 20 1 18 30 1 19 21 1 19 31 1 20 33 1 21 34 1 22 28 1 22 32 1 23 24 1 24 32 1 25 30 1 25 34 1 26 31 1 27 28 1 30 32 1 31 33 1 33 34 1', '34 37 H 13.41 -11.54 H 17.20 -9.69 C:19 16.69 -6.31 C:30 23.74 -8.57 C:30 21.89 -10.20 C:21 12.08 -9.83 C:15 15.91 -7.73 O 13.41 -14.87 O 8.47 -13.49 O 8.47 -10.57 O 23.23 -9.96 O 15.93 -11.94 C:122 14.61 -12.76 C:130 10.85 -13.49 C:20 19.98 -8.11 C:36 19.02 -7.07 C:44 21.36 -7.82 C:20 13.41 -9.17 C:26 18.02 -9.83 C:30 14.61 -8.41 C:30 17.20 -10.97 C:38 10.85 -10.55 C:189 13.41 -13.49 C:144 12.08 -12.76 C:167 14.61 -11.28 C:35 17.62 -7.36 C:65 9.63 -12.76 C:66 9.63 -11.28 C:68 22.33 -8.90 C:43 13.41 -10.55 C:50 17.20 -8.69 C:40 12.08 -11.28 C:46 15.91 -9.17 C:83 15.91 -10.55 30 1 -2 31 2 -2 26 3 -2 4 29 1 5 29 1 32 6 -1 33 7 -1 8 23 2 27 9 -2 28 10 -2 11 29 1 34 12 -2 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 20 1 18 30 1 19 21 1 19 31 1 20 33 1 21 34 1 22 28 1 22 32 1 23 24 1 24 32 1 25 30 1 25 34 1 26 31 1 27 28 1 30 32 1 31 33 1 33 34 1', 'C27H42O5', 446.302, 'D', 'np07_1859_2', 1537, '', '', '1', 1, NULL, NULL),
(10062, 'Hyousterones B', '', 'Steroids', 'Cholestanes', '', '[H][C@:9]24[CH2:11][CH2:12][C@:13]1([CH3:18])[C@@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][CH2:24][C:25]([CH3:26])([CH3:27])O)[CH2:16][CH2:15][C@:14]1(O)[C:8]2=[CH:7][C:6](=O)[C:5]3=[CH:4][C@H:3](O)[C@H:2](O)[CH2:1][C@@:10]34[CH3:19]', '[H][C@]24CC[C@]1(C)[C@@]([H])([C@H](C)CCCC(C)(C)O)CC[C@]1(O)C2=CC(=O)C3=C[C@H](O)[C@H](O)C[C@@]34C', '[H][C@:46]24[CH2:20][CH2:40][C@:49]1([CH3:17])[C@@:55]([H])([C@H:34]([CH3:21])[CH2:34][CH2:22][CH2:44][C:69]([CH3:29])([CH3:29])O)[CH2:26][CH2:41][C@:83]1(O)[C:170]2=[CH:124][C:188](=O)[C:144]3=[CH:130][C@H:65](O)[C@H:66](O)[CH2:38][C@@:41]34[CH3:21]', '34 37 H 13.41 -11.54 H 17.20 -9.69 C:21 16.69 -6.31 C:26 23.74 -8.57 C:27 21.89 -10.20 C:19 12.08 -9.83 C:18 15.91 -7.73 O 13.41 -14.87 O 8.47 -13.49 O 8.47 -10.57 O 23.23 -9.96 O 15.93 -11.94 C:7 14.61 -12.76 C:4 10.85 -13.49 C:23 19.98 -8.11 C:22 19.02 -7.07 C:24 21.36 -7.82 C:11 13.41 -9.17 C:16 18.02 -9.83 C:12 14.61 -8.41 C:15 17.20 -10.97 C:1 10.85 -10.55 C:6 13.41 -13.49 C:5 12.08 -12.76 C:8 14.61 -11.28 C:20 17.62 -7.36 C:3 9.63 -12.76 C:2 9.63 -11.28 C:25 22.33 -8.90 C:9 13.41 -10.55 C:17 17.20 -8.69 C:10 12.08 -11.28 C:13 15.91 -9.17 C:14 15.91 -10.55 30 1 -2 31 2 -2 26 3 -2 4 29 1 5 29 1 32 6 -1 33 7 -1 8 23 2 27 9 -2 28 10 -2 11 29 1 34 12 -1 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 20 1 18 30 1 19 21 1 19 31 1 20 33 1 21 34 1 22 28 1 22 32 1 23 24 1 24 32 1 25 30 1 25 34 1 26 31 1 27 28 1 30 32 1 31 33 1 33 34 1', '34 37 H 13.41 -11.54 H 17.20 -9.69 C 16.69 -6.31 C 23.74 -8.57 C 21.89 -10.20 C 12.08 -9.83 C 15.91 -7.73 O 13.41 -14.87 O 8.47 -13.49 O 8.47 -10.57 O 23.23 -9.96 O 15.93 -11.94 C 14.61 -12.76 C 10.85 -13.49 C 19.98 -8.11 C 19.02 -7.07 C 21.36 -7.82 C 13.41 -9.17 C 18.02 -9.83 C 14.61 -8.41 C 17.20 -10.97 C 10.85 -10.55 C 13.41 -13.49 C 12.08 -12.76 C 14.61 -11.28 C 17.62 -7.36 C 9.63 -12.76 C 9.63 -11.28 C 22.33 -8.90 C 13.41 -10.55 C 17.20 -8.69 C 12.08 -11.28 C 15.91 -9.17 C 15.91 -10.55 30 1 -2 31 2 -2 26 3 -2 4 29 1 5 29 1 32 6 -1 33 7 -1 8 23 2 27 9 -2 28 10 -2 11 29 1 34 12 -1 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 20 1 18 30 1 19 21 1 19 31 1 20 33 1 21 34 1 22 28 1 22 32 1 23 24 1 24 32 1 25 30 1 25 34 1 26 31 1 27 28 1 30 32 1 31 33 1 33 34 1', '34 37 H 13.41 -11.54 H 17.20 -9.69 C:21 16.69 -6.31 C:29 23.74 -8.57 C:29 21.89 -10.20 C:21 12.08 -9.83 C:17 15.91 -7.73 O 13.41 -14.87 O 8.47 -13.49 O 8.47 -10.57 O 23.23 -9.96 O 15.93 -11.94 C:124 14.61 -12.76 C:130 10.85 -13.49 C:22 19.98 -8.11 C:34 19.02 -7.07 C:44 21.36 -7.82 C:20 13.41 -9.17 C:26 18.02 -9.83 C:40 14.61 -8.41 C:41 17.20 -10.97 C:38 10.85 -10.55 C:188 13.41 -13.49 C:144 12.08 -12.76 C:170 14.61 -11.28 C:34 17.62 -7.36 C:65 9.63 -12.76 C:66 9.63 -11.28 C:69 22.33 -8.90 C:46 13.41 -10.55 C:55 17.20 -8.69 C:41 12.08 -11.28 C:49 15.91 -9.17 C:83 15.91 -10.55 30 1 -2 31 2 -2 26 3 -2 4 29 1 5 29 1 32 6 -1 33 7 -1 8 23 2 27 9 -2 28 10 -2 11 29 1 34 12 -1 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 20 1 18 30 1 19 21 1 19 31 1 20 33 1 21 34 1 22 28 1 22 32 1 23 24 1 24 32 1 25 30 1 25 34 1 26 31 1 27 28 1 30 32 1 31 33 1 33 34 1', 'C27H42O5', 446.302, 'D', 'np07_1859_3', 1537, '', '', '1', 1, NULL, NULL),
(10063, 'Hyousterones C', '', 'Steroids', 'Cholestanes', '', '[H][C@:17]3([C@H:20]([CH3:21])[CH2:22][CH2:23][CH2:24][C:25]([CH3:26])([CH3:27])O)[CH2:16][CH2:15][C@@:14]4(O)[C:8]2=[CH:7][C:6](=O)[C:5]1=[CH:4][C@H:3](O)[C@H:2](O)[CH2:1][C@:10]1([CH3:19])[C@@:9]2(O)[CH2:11][CH2:12][C@:13]34[CH3:18]', '[H][C@]3([C@H](C)CCCC(C)(C)O)CC[C@@]4(O)C2=CC(=O)C1=C[C@H](O)[C@H](O)C[C@]1(C)[C@@]2(O)CC[C@]34C', '[H][C@:50]3([C@H:35]([CH3:19])[CH2:36][CH2:21][CH2:44][C:69]([CH3:30])([CH3:30])O)[CH2:26][CH2:30][C@@:85]4(O)[C:162]2=[CH:124][C:188](=O)[C:142]1=[CH:134][C@H:64](O)[C@H:66](O)[CH2:32][C@:45]1([CH3:25])[C@@:74]2(O)[CH2:28][CH2:29][C@:46]34[CH3:16]', '34 37 H 17.22 -9.67 C:21 16.72 -6.32 C:26 23.71 -8.56 C:27 21.87 -10.17 C:19 12.15 -9.81 C:18 15.95 -7.72 O 13.47 -14.81 O 8.57 -13.44 O 8.57 -10.54 O 23.20 -9.94 O 13.47 -11.92 O 15.97 -11.90 C:7 14.66 -12.71 C:4 10.93 -13.44 C:23 19.98 -8.10 C:22 19.03 -7.07 C:24 21.35 -7.81 C:16 18.03 -9.81 C:12 14.66 -8.40 C:11 13.47 -9.15 C:15 17.22 -10.94 C:1 10.93 -10.52 C:6 13.47 -13.44 C:5 12.15 -12.71 C:8 14.66 -11.25 C:20 17.64 -7.36 C:3 9.72 -12.71 C:2 9.72 -11.25 C:25 22.31 -8.89 C:17 17.22 -8.68 C:10 12.15 -11.25 C:13 15.95 -9.15 C:9 13.47 -10.52 C:14 15.95 -10.52 30 1 -2 26 2 -2 3 29 1 4 29 1 31 5 -1 32 6 -1 7 23 2 27 8 -2 28 9 -2 10 29 1 33 11 -2 34 12 -2 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 21 1 18 30 1 19 20 1 19 32 1 20 33 1 21 34 1 22 28 1 22 31 1 23 24 1 24 31 1 25 33 1 25 34 1 26 30 1 27 28 1 30 32 1 31 33 1 32 34 1', '34 37 H 17.22 -9.67 C 16.72 -6.32 C 23.71 -8.56 C 21.87 -10.17 C 12.15 -9.81 C 15.95 -7.72 O 13.47 -14.81 O 8.57 -13.44 O 8.57 -10.54 O 23.20 -9.94 O 13.47 -11.92 O 15.97 -11.90 C 14.66 -12.71 C 10.93 -13.44 C 19.98 -8.10 C 19.03 -7.07 C 21.35 -7.81 C 18.03 -9.81 C 14.66 -8.40 C 13.47 -9.15 C 17.22 -10.94 C 10.93 -10.52 C 13.47 -13.44 C 12.15 -12.71 C 14.66 -11.25 C 17.64 -7.36 C 9.72 -12.71 C 9.72 -11.25 C 22.31 -8.89 C 17.22 -8.68 C 12.15 -11.25 C 15.95 -9.15 C 13.47 -10.52 C 15.95 -10.52 30 1 -2 26 2 -2 3 29 1 4 29 1 31 5 -1 32 6 -1 7 23 2 27 8 -2 28 9 -2 10 29 1 33 11 -2 34 12 -2 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 21 1 18 30 1 19 20 1 19 32 1 20 33 1 21 34 1 22 28 1 22 31 1 23 24 1 24 31 1 25 33 1 25 34 1 26 30 1 27 28 1 30 32 1 31 33 1 32 34 1', '34 37 H 17.22 -9.67 C:19 16.72 -6.32 C:30 23.71 -8.56 C:30 21.87 -10.17 C:25 12.15 -9.81 C:16 15.95 -7.72 O 13.47 -14.81 O 8.57 -13.44 O 8.57 -10.54 O 23.20 -9.94 O 13.47 -11.92 O 15.97 -11.90 C:124 14.66 -12.71 C:134 10.93 -13.44 C:21 19.98 -8.10 C:36 19.03 -7.07 C:44 21.35 -7.81 C:26 18.03 -9.81 C:29 14.66 -8.40 C:28 13.47 -9.15 C:30 17.22 -10.94 C:32 10.93 -10.52 C:188 13.47 -13.44 C:142 12.15 -12.71 C:162 14.66 -11.25 C:35 17.64 -7.36 C:64 9.72 -12.71 C:66 9.72 -11.25 C:69 22.31 -8.89 C:50 17.22 -8.68 C:45 12.15 -11.25 C:46 15.95 -9.15 C:74 13.47 -10.52 C:85 15.95 -10.52 30 1 -2 26 2 -2 3 29 1 4 29 1 31 5 -1 32 6 -1 7 23 2 27 8 -2 28 9 -2 10 29 1 33 11 -2 34 12 -2 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 21 1 18 30 1 19 20 1 19 32 1 20 33 1 21 34 1 22 28 1 22 31 1 23 24 1 24 31 1 25 33 1 25 34 1 26 30 1 27 28 1 30 32 1 31 33 1 32 34 1', 'C27H42O6', 462.293, 'D', 'np07_1859_4', 1537, '', '', '1', 1, NULL, NULL),
(10064, 'Hyousterones C', '', 'Steroids', 'Cholestanes', '', '[H][C@:17]3([C@H:20]([CH3:21])[CH2:22][CH2:23][CH2:24][C:25]([CH3:27])([CH3:26])O)[CH2:16][CH2:15][C@:14]4(O)[C:8]2=[CH:7][C:6](=O)[C:5]1=[CH:4][C@H:3](O)[C@H:2](O)[CH2:1][C@:10]1([CH3:19])[C@@:9]2(O)[CH2:11][CH2:12][C@:13]34[CH3:18]', '[H][C@]3([C@H](C)CCCC(C)(C)O)CC[C@]4(O)C2=CC(=O)C1=C[C@H](O)[C@H](O)C[C@]1(C)[C@@]2(O)CC[C@]34C', '[H][C@:56]3([C@H:34]([CH3:21])[CH2:26][CH2:29][CH2:44][C:69]([CH3:29])([CH3:29])O)[CH2:34][CH2:41][C@:83]4(O)[C:168]2=[CH:125][C:187](=O)[C:141]1=[CH:133][C@H:9999](O)[C@H:66](O)[CH2:32][C@:46]1([CH3:25])[C@@:73]2(O)[CH2:26][CH2:37][C@:47]34[CH3:17]', '34 37 H 17.23 -9.67 C:21 16.72 -6.32 C:27 21.88 -10.17 C:26 23.72 -8.56 C:19 12.15 -9.81 C:18 15.95 -7.72 O 13.47 -14.81 O 8.57 -13.44 O 8.57 -10.54 O 23.21 -9.94 O 13.47 -11.92 O 15.97 -11.90 C:7 14.66 -12.71 C:4 10.93 -13.44 C:23 19.99 -8.10 C:22 19.04 -7.07 C:24 21.36 -7.81 C:16 18.04 -9.81 C:12 14.66 -8.40 C:11 13.47 -9.15 C:15 17.23 -10.94 C:1 10.93 -10.52 C:6 13.47 -13.44 C:5 12.15 -12.71 C:8 14.66 -11.25 C:20 17.65 -7.36 C:3 9.72 -12.71 C:2 9.72 -11.25 C:25 22.32 -8.89 C:17 17.23 -8.68 C:10 12.15 -11.25 C:13 15.95 -9.15 C:9 13.47 -10.52 C:14 15.95 -10.52 30 1 -2 26 2 -2 3 29 1 4 29 1 31 5 -1 32 6 -1 7 23 2 27 8 -2 28 9 -2 10 29 1 33 11 -2 34 12 -1 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 21 1 18 30 1 19 20 1 19 32 1 20 33 1 21 34 1 22 28 1 22 31 1 23 24 1 24 31 1 25 33 1 25 34 1 26 30 1 27 28 1 30 32 1 31 33 1 32 34 1', '34 37 H 17.23 -9.67 C 16.72 -6.32 C 21.88 -10.17 C 23.72 -8.56 C 12.15 -9.81 C 15.95 -7.72 O 13.47 -14.81 O 8.57 -13.44 O 8.57 -10.54 O 23.21 -9.94 O 13.47 -11.92 O 15.97 -11.90 C 14.66 -12.71 C 10.93 -13.44 C 19.99 -8.10 C 19.04 -7.07 C 21.36 -7.81 C 18.04 -9.81 C 14.66 -8.40 C 13.47 -9.15 C 17.23 -10.94 C 10.93 -10.52 C 13.47 -13.44 C 12.15 -12.71 C 14.66 -11.25 C 17.65 -7.36 C 9.72 -12.71 C 9.72 -11.25 C 22.32 -8.89 C 17.23 -8.68 C 12.15 -11.25 C 15.95 -9.15 C 13.47 -10.52 C 15.95 -10.52 30 1 -2 26 2 -2 3 29 1 4 29 1 31 5 -1 32 6 -1 7 23 2 27 8 -2 28 9 -2 10 29 1 33 11 -2 34 12 -1 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 21 1 18 30 1 19 20 1 19 32 1 20 33 1 21 34 1 22 28 1 22 31 1 23 24 1 24 31 1 25 33 1 25 34 1 26 30 1 27 28 1 30 32 1 31 33 1 32 34 1', '34 37 H 17.23 -9.67 C:21 16.72 -6.32 C:29 21.88 -10.17 C:29 23.72 -8.56 C:25 12.15 -9.81 C:17 15.95 -7.72 O 13.47 -14.81 O 8.57 -13.44 O 8.57 -10.54 O 23.21 -9.94 O 13.47 -11.92 O 15.97 -11.90 C:125 14.66 -12.71 C:133 10.93 -13.44 C:29 19.99 -8.10 C:26 19.04 -7.07 C:44 21.36 -7.81 C:34 18.04 -9.81 C:37 14.66 -8.40 C:26 13.47 -9.15 C:41 17.23 -10.94 C:32 10.93 -10.52 C:187 13.47 -13.44 C:141 12.15 -12.71 C:168 14.66 -11.25 C:34 17.65 -7.36 C 9.72 -12.71 C:66 9.72 -11.25 C:69 22.32 -8.89 C:56 17.23 -8.68 C:46 12.15 -11.25 C:47 15.95 -9.15 C:73 13.47 -10.52 C:83 15.95 -10.52 30 1 -2 26 2 -2 3 29 1 4 29 1 31 5 -1 32 6 -1 7 23 2 27 8 -2 28 9 -2 10 29 1 33 11 -2 34 12 -1 13 23 1 13 25 2 14 24 2 14 27 1 15 16 1 15 17 1 16 26 1 17 29 1 18 21 1 18 30 1 19 20 1 19 32 1 20 33 1 21 34 1 22 28 1 22 31 1 23 24 1 24 31 1 25 33 1 25 34 1 26 30 1 27 28 1 30 32 1 31 33 1 32 34 1', 'C27H42O6', 462.293, 'D', 'np07_1859_5', 1537, '', '', '1', 1, NULL, NULL),
(10065, 'Abeohyousterone', '', 'Steroids', 'Cholestanes', '', '[H][C@:17]3([C@H:20]([CH3:21])[CH2:22][CH2:23][CH2:24][C:25]([CH3:27])([CH3:26])O)[CH2:16][CH2:15][C:14](=O)[C@:8]24[CH2:7][C:6](=O)[C:5]1=[CH:4][C@H:3](O)[C@H:2](O)[CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18]', '[H][C@]3([C@H](C)CCCC(C)(C)O)CCC(=O)[C@]24CC(=O)C1=C[C@H](O)[C@H](O)C[C@]1(C)[C@@]2([H])CC[C@]34C', '[H][C@:47]3([C@H:33]([CH3:22])[CH2:33][CH2:23][CH2:44][C:69]([CH3:29])([CH3:29])O)[CH2:23][CH2:38][C:214](=O)[C@:62]24[CH2:41][C:200](=O)[C:142]1=[CH:131][C@H:66](O)[C@H:66](O)[CH2:42][C@:36]1([CH3:26])[C@@:49]2([H])[CH2:24][CH2:37][C@:55]34[CH3:16]', '34 37 H 16.88 -10.35 H 13.99 -10.35 C:21 18.43 -7.34 C:27 23.18 -12.98 C:26 20.81 -13.37 C:19 12.65 -8.63 C:18 17.31 -8.22 O 13.99 -13.69 O 14.97 -12.78 O 9.03 -12.31 O 9.03 -9.38 O 22.13 -13.85 C:4 11.41 -12.31 C:23 20.28 -10.59 C:15 16.78 -11.95 C:22 20.03 -9.17 C:24 21.62 -11.04 C:16 17.87 -11.04 C:11 14.32 -7.97 C:12 15.70 -7.86 C:7 15.20 -11.55 C:1 11.41 -9.38 C:6 13.99 -12.31 C:14 15.70 -11.55 C:5 12.65 -11.55 C:20 18.69 -8.73 C:3 10.19 -11.55 C:2 10.19 -10.08 C:25 21.88 -12.47 C:17 17.62 -9.65 C:9 13.99 -9.38 C:10 12.65 -10.08 C:13 16.28 -9.17 C:8 15.20 -10.08 30 1 -2 31 2 -2 26 3 -2 4 29 1 5 29 1 32 6 -1 33 7 -1 8 23 2 9 24 2 27 10 -2 28 11 -2 12 29 1 13 25 2 13 27 1 14 16 1 14 17 1 15 18 1 15 24 1 16 26 1 17 29 1 18 30 1 19 20 1 19 31 1 20 33 1 21 23 1 21 34 1 22 28 1 22 32 1 23 25 1 34 24 -2 25 32 1 26 30 1 27 28 1 30 33 1 31 32 1 31 34 1 33 34 1', '34 37 H 16.88 -10.35 H 13.99 -10.35 C 18.43 -7.34 C 23.18 -12.98 C 20.81 -13.37 C 12.65 -8.63 C 17.31 -8.22 O 13.99 -13.69 O 14.97 -12.78 O 9.03 -12.31 O 9.03 -9.38 O 22.13 -13.85 C 11.41 -12.31 C 20.28 -10.59 C 16.78 -11.95 C 20.03 -9.17 C 21.62 -11.04 C 17.87 -11.04 C 14.32 -7.97 C 15.70 -7.86 C 15.20 -11.55 C 11.41 -9.38 C 13.99 -12.31 C 15.70 -11.55 C 12.65 -11.55 C 18.69 -8.73 C 10.19 -11.55 C 10.19 -10.08 C 21.88 -12.47 C 17.62 -9.65 C 13.99 -9.38 C 12.65 -10.08 C 16.28 -9.17 C 15.20 -10.08 30 1 -2 31 2 -2 26 3 -2 4 29 1 5 29 1 32 6 -1 33 7 -1 8 23 2 9 24 2 27 10 -2 28 11 -2 12 29 1 13 25 2 13 27 1 14 16 1 14 17 1 15 18 1 15 24 1 16 26 1 17 29 1 18 30 1 19 20 1 19 31 1 20 33 1 21 23 1 21 34 1 22 28 1 22 32 1 23 25 1 34 24 -2 25 32 1 26 30 1 27 28 1 30 33 1 31 32 1 31 34 1 33 34 1', '34 37 H 16.88 -10.35 H 13.99 -10.35 C:22 18.43 -7.34 C:29 23.18 -12.98 C:29 20.81 -13.37 C:26 12.65 -8.63 C:16 17.31 -8.22 O 13.99 -13.69 O 14.97 -12.78 O 9.03 -12.31 O 9.03 -9.38 O 22.13 -13.85 C:131 11.41 -12.31 C:23 20.28 -10.59 C:38 16.78 -11.95 C:33 20.03 -9.17 C:44 21.62 -11.04 C:23 17.87 -11.04 C:24 14.32 -7.97 C:37 15.70 -7.86 C:41 15.20 -11.55 C:42 11.41 -9.38 C:200 13.99 -12.31 C:214 15.70 -11.55 C:142 12.65 -11.55 C:33 18.69 -8.73 C:66 10.19 -11.55 C:66 10.19 -10.08 C:69 21.88 -12.47 C:47 17.62 -9.65 C:49 13.99 -9.38 C:36 12.65 -10.08 C:55 16.28 -9.17 C:62 15.20 -10.08 30 1 -2 31 2 -2 26 3 -2 4 29 1 5 29 1 32 6 -1 33 7 -1 8 23 2 9 24 2 27 10 -2 28 11 -2 12 29 1 13 25 2 13 27 1 14 16 1 14 17 1 15 18 1 15 24 1 16 26 1 17 29 1 18 30 1 19 20 1 19 31 1 20 33 1 21 23 1 21 34 1 22 28 1 22 32 1 23 25 1 34 24 -2 25 32 1 26 30 1 27 28 1 30 33 1 31 32 1 31 34 1 33 34 1', 'C27H42O5', 446.302, 'D', 'np07_1859_6', 1537, '', '', '1', 1, NULL, NULL),
(10066, '20-Hydroxy,24-hydroxymethyl ecdysone', '', 'Steroids', 'Campestanes', '', '[H][C@:9]23[CH2:11][CH2:12][C@:13]1([CH3:18])[C@@:17]([H])([C@@:20]([CH3:21])(O)[C@H:22](O)[CH2:23][C@@H:24]([CH2:24001]O)[C:25]([CH3:27])([CH3:26])O)[CH2:16][CH2:15][C@@:14]1(O)[C:8]2=[CH:7][C:6](=O)[C@:5]4([H])[CH2:4][C@@H:3](O)[C@@H:2](O)[CH2:1][C@:10]34[CH3:19]', '[H][C@]23CC[C@]1(C)[C@@]([H])([C@@](C)(O)[C@H](O)C[C@@H](CO)C(C)(C)O)CC[C@@]1(O)C2=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]34C', '[H][C@:33]23[CH2:21][CH2:32][C@:47]1([CH3:17])[C@@:50]([H])([C@@:76]([CH3:22])(O)[C@H:76](O)[CH2:31][C@@H:49]([CH2:63]O)[C:69]([CH3:29])([CH3:30])O)[CH2:20][CH2:31][C@@:83]1(O)[C:166]2=[CH:121][C:203](=O)[C@:49]4([H])[CH2:32][C@@H:67](O)[C@@H:67](O)[CH2:37][C@:38]34[CH3:25]', '39 42 H 13.41 -11.88 H 12.08 -14.14 H 17.20 -9.99 C:27 21.88 -10.49 C:26 23.74 -8.86 C:21 16.68 -6.60 C:18 15.91 -8.02 C:19 12.08 -10.13 O 13.41 -15.15 O 23.13 -6.42 O 8.47 -13.77 O 8.47 -10.85 O 19.47 -6.03 O 23.24 -10.26 O 18.36 -6.23 O 15.93 -12.21 C:7 14.61 -13.03 C:24001 21.76 -6.75 C:11 13.41 -9.44 C:16 18.02 -10.13 C:12 14.61 -8.70 C:15 17.20 -11.25 C:23 19.98 -8.40 C:4 10.85 -13.77 C:1 10.85 -10.83 C:6 13.41 -13.77 C:8 14.61 -11.57 C:3 9.64 -13.03 C:2 9.64 -11.57 C:22 19.03 -7.36 C:24 21.36 -8.10 C:25 22.32 -9.19 C:20 17.63 -7.66 C:9 13.41 -10.83 C:5 12.08 -13.03 C:17 17.20 -8.98 C:13 15.91 -9.44 C:10 12.08 -11.57 C:14 15.91 -10.83 34 1 -2 35 2 -1 36 3 -2 4 32 1 5 32 1 33 6 -2 37 7 -1 38 8 -1 9 26 2 10 18 1 28 11 -1 29 12 -1 30 13 -2 14 32 1 33 15 -1 39 16 -2 17 26 1 17 27 2 31 18 -1 19 21 1 19 34 1 20 22 1 20 36 1 21 37 1 22 39 1 23 30 1 23 31 1 24 28 1 24 35 1 25 29 1 25 38 1 26 35 1 27 34 1 27 39 1 28 29 1 30 33 1 31 32 1 33 36 1 34 38 1 35 38 1 36 37 1 37 39 1', '39 42 H 13.41 -11.88 H 12.08 -14.14 H 17.20 -9.99 C 21.88 -10.49 C 23.74 -8.86 C 16.68 -6.60 C 15.91 -8.02 C 12.08 -10.13 O 13.41 -15.15 O 23.13 -6.42 O 8.47 -13.77 O 8.47 -10.85 O 19.47 -6.03 O 23.24 -10.26 O 18.36 -6.23 O 15.93 -12.21 C 14.61 -13.03 C 21.76 -6.75 C 13.41 -9.44 C 18.02 -10.13 C 14.61 -8.70 C 17.20 -11.25 C 19.98 -8.40 C 10.85 -13.77 C 10.85 -10.83 C 13.41 -13.77 C 14.61 -11.57 C 9.64 -13.03 C 9.64 -11.57 C 19.03 -7.36 C 21.36 -8.10 C 22.32 -9.19 C 17.63 -7.66 C 13.41 -10.83 C 12.08 -13.03 C 17.20 -8.98 C 15.91 -9.44 C 12.08 -11.57 C 15.91 -10.83 34 1 -2 35 2 -1 36 3 -2 4 32 1 5 32 1 33 6 -2 37 7 -1 38 8 -1 9 26 2 10 18 1 28 11 -1 29 12 -1 30 13 -2 14 32 1 33 15 -1 39 16 -2 17 26 1 17 27 2 31 18 -1 19 21 1 19 34 1 20 22 1 20 36 1 21 37 1 22 39 1 23 30 1 23 31 1 24 28 1 24 35 1 25 29 1 25 38 1 26 35 1 27 34 1 27 39 1 28 29 1 30 33 1 31 32 1 33 36 1 34 38 1 35 38 1 36 37 1 37 39 1', '39 42 H 13.41 -11.88 H 12.08 -14.14 H 17.20 -9.99 C:29 21.88 -10.49 C:30 23.74 -8.86 C:22 16.68 -6.60 C:17 15.91 -8.02 C:25 12.08 -10.13 O 13.41 -15.15 O 23.13 -6.42 O 8.47 -13.77 O 8.47 -10.85 O 19.47 -6.03 O 23.24 -10.26 O 18.36 -6.23 O 15.93 -12.21 C:121 14.61 -13.03 C:63 21.76 -6.75 C:21 13.41 -9.44 C:20 18.02 -10.13 C:32 14.61 -8.70 C:31 17.20 -11.25 C:31 19.98 -8.40 C:32 10.85 -13.77 C:37 10.85 -10.83 C:203 13.41 -13.77 C:166 14.61 -11.57 C:67 9.64 -13.03 C:67 9.64 -11.57 C:76 19.03 -7.36 C:49 21.36 -8.10 C:69 22.32 -9.19 C:76 17.63 -7.66 C:33 13.41 -10.83 C:49 12.08 -13.03 C:50 17.20 -8.98 C:47 15.91 -9.44 C:38 12.08 -11.57 C:83 15.91 -10.83 34 1 -2 35 2 -1 36 3 -2 4 32 1 5 32 1 33 6 -2 37 7 -1 38 8 -1 9 26 2 10 18 1 28 11 -1 29 12 -1 30 13 -2 14 32 1 33 15 -1 39 16 -2 17 26 1 17 27 2 31 18 -1 19 21 1 19 34 1 20 22 1 20 36 1 21 37 1 22 39 1 23 30 1 23 31 1 24 28 1 24 35 1 25 29 1 25 38 1 26 35 1 27 34 1 27 39 1 28 29 1 30 33 1 31 32 1 33 36 1 34 38 1 35 38 1 36 37 1 37 39 1', 'C28H46O8', 510.319, 'D', 'ph62_1179_10', 456, '', '', '1', 1, NULL, NULL),
(10067, '20-Hydroxyecdysone', '', 'Steroids', 'Cholestanes', '', '[H][C@:9]23[CH2:11][CH2:12][C@:13]1([CH3:18])[C@@:17]([H])([C@@:20]([CH3:21])(O)[C@H:22](O)[CH2:23][CH2:24][C:25]([CH3:26])([CH3:27])O)[CH2:16][CH2:15][C@@:14]1(O)[C:8]2=[CH:7][C:6](=O)[C@:5]4([H])[CH2:4][C@@H:3](O)[C@@H:2](O)[CH2:1][C@:10]34[CH3:19]', '[H][C@]23CC[C@]1(C)[C@@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]1(O)C2=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]34C', '[H][C@:33]23[CH2:20][CH2:31][C@:47]1([CH3:17])[C@@:50]([H])([C@@:76]([CH3:21])(O)[C@H:76](O)[CH2:26][CH2:41][C:69]([CH3:29])([CH3:30])O)[CH2:20][CH2:30][C@@:83]1(O)[C:165]2=[CH:120][C:203](=O)[C@:49]4([H])[CH2:31][C@@H:67](O)[C@@H:67](O)[CH2:37][C@:38]34[CH3:24]', '37 40 H 13.42 -11.89 H 12.09 -14.15 H 17.21 -9.99 C:26 23.75 -8.86 C:27 21.89 -10.50 C:21 16.69 -6.60 C:19 12.09 -10.13 C:18 15.92 -8.02 O 13.42 -15.16 O 8.47 -13.78 O 8.47 -10.86 O 19.48 -6.03 O 23.25 -10.27 O 18.37 -6.23 O 15.94 -12.22 C:7 14.62 -13.04 C:23 19.99 -8.40 C:24 21.37 -8.10 C:11 13.42 -9.44 C:16 18.03 -10.13 C:12 14.62 -8.70 C:15 17.21 -11.26 C:4 10.86 -13.78 C:1 10.86 -10.84 C:6 13.42 -13.78 C:8 14.62 -11.58 C:3 9.64 -13.04 C:2 9.64 -11.58 C:22 19.04 -7.36 C:25 22.33 -9.19 C:20 17.64 -7.66 C:9 13.42 -10.84 C:5 12.09 -13.04 C:17 17.21 -8.98 C:10 12.09 -11.58 C:13 15.92 -9.44 C:14 15.92 -10.84 32 1 -2 33 2 -1 34 3 -2 4 30 1 5 30 1 31 6 -2 35 7 -1 36 8 -1 9 25 2 27 10 -1 28 11 -1 29 12 -2 13 30 1 31 14 -1 37 15 -2 16 25 1 16 26 2 17 18 1 17 29 1 18 30 1 19 21 1 19 32 1 20 22 1 20 34 1 21 36 1 22 37 1 23 27 1 23 33 1 24 28 1 24 35 1 25 33 1 26 32 1 26 37 1 27 28 1 29 31 1 31 34 1 32 35 1 33 35 1 34 36 1 36 37 1', '37 40 H 13.42 -11.89 H 12.09 -14.15 H 17.21 -9.99 C 23.75 -8.86 C 21.89 -10.50 C 16.69 -6.60 C 12.09 -10.13 C 15.92 -8.02 O 13.42 -15.16 O 8.47 -13.78 O 8.47 -10.86 O 19.48 -6.03 O 23.25 -10.27 O 18.37 -6.23 O 15.94 -12.22 C 14.62 -13.04 C 19.99 -8.40 C 21.37 -8.10 C 13.42 -9.44 C 18.03 -10.13 C 14.62 -8.70 C 17.21 -11.26 C 10.86 -13.78 C 10.86 -10.84 C 13.42 -13.78 C 14.62 -11.58 C 9.64 -13.04 C 9.64 -11.58 C 19.04 -7.36 C 22.33 -9.19 C 17.64 -7.66 C 13.42 -10.84 C 12.09 -13.04 C 17.21 -8.98 C 12.09 -11.58 C 15.92 -9.44 C 15.92 -10.84 32 1 -2 33 2 -1 34 3 -2 4 30 1 5 30 1 31 6 -2 35 7 -1 36 8 -1 9 25 2 27 10 -1 28 11 -1 29 12 -2 13 30 1 31 14 -1 37 15 -2 16 25 1 16 26 2 17 18 1 17 29 1 18 30 1 19 21 1 19 32 1 20 22 1 20 34 1 21 36 1 22 37 1 23 27 1 23 33 1 24 28 1 24 35 1 25 33 1 26 32 1 26 37 1 27 28 1 29 31 1 31 34 1 32 35 1 33 35 1 34 36 1 36 37 1', '37 40 H 13.42 -11.89 H 12.09 -14.15 H 17.21 -9.99 C:29 23.75 -8.86 C:30 21.89 -10.50 C:21 16.69 -6.60 C:24 12.09 -10.13 C:17 15.92 -8.02 O 13.42 -15.16 O 8.47 -13.78 O 8.47 -10.86 O 19.48 -6.03 O 23.25 -10.27 O 18.37 -6.23 O 15.94 -12.22 C:120 14.62 -13.04 C:26 19.99 -8.40 C:41 21.37 -8.10 C:20 13.42 -9.44 C:20 18.03 -10.13 C:31 14.62 -8.70 C:30 17.21 -11.26 C:31 10.86 -13.78 C:37 10.86 -10.84 C:203 13.42 -13.78 C:165 14.62 -11.58 C:67 9.64 -13.04 C:67 9.64 -11.58 C:76 19.04 -7.36 C:69 22.33 -9.19 C:76 17.64 -7.66 C:33 13.42 -10.84 C:49 12.09 -13.04 C:50 17.21 -8.98 C:38 12.09 -11.58 C:47 15.92 -9.44 C:83 15.92 -10.84 32 1 -2 33 2 -1 34 3 -2 4 30 1 5 30 1 31 6 -2 35 7 -1 36 8 -1 9 25 2 27 10 -1 28 11 -1 29 12 -2 13 30 1 31 14 -1 37 15 -2 16 25 1 16 26 2 17 18 1 17 29 1 18 30 1 19 21 1 19 32 1 20 22 1 20 34 1 21 36 1 22 37 1 23 27 1 23 33 1 24 28 1 24 35 1 25 33 1 26 32 1 26 37 1 27 28 1 29 31 1 31 34 1 32 35 1 33 35 1 34 36 1 36 37 1', 'C27H44O7', 480.309, 'D', 'ph62_1179_11', 456, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(10068, '20-Hydroxyecdysone', '', 'Steroids', 'Cholestanes', '', '[H][C@:9]23[CH2:11][CH2:12][C@:13]1([CH3:18])[C@@:17]([H])([C@@:20]([CH3:21])(O)[C@H:22](O)[CH2:23][CH2:24][C:25]([CH3:26])([CH3:27])O)[CH2:16][CH2:15][C@@:14]1(O)[C:8]2=[CH:7][C:6](=O)[C@:5]4([H])[CH2:4][C@@H:3](O)[C@@H:2](O)[CH2:1][C@:10]34[CH3:19]', '[H][C@]23CC[C@]1(C)[C@@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]1(O)C2=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]34C', '[H][C@:36]23[CH2:22][CH2:33][C@:49]1([CH3:18])[C@@:51]([H])([C@@:78]([CH3:21])(O)[C@H:79](O)[CH2:27][CH2:42][C:71]([CH3:30])([CH3:29])O)[CH2:22][CH2:32][C@@:85]1(O)[C:168]2=[CH:122][C:207](=O)[C@:52]4([H])[CH2:33][C@@H:69](O)[C@@H:69](O)[CH2:37][C@:39]34[CH3:25]', '37 40 H 13.47 -11.88 H 12.14 -14.14 H 17.25 -9.98 C:26 23.79 -8.85 C:27 21.93 -10.49 C:21 16.73 -6.59 C:19 12.14 -10.12 C:18 15.96 -8.01 O 13.47 -15.15 O 8.52 -13.77 O 8.52 -10.85 O 19.52 -6.03 O 23.29 -10.26 O 18.41 -6.23 O 15.98 -12.21 C:7 14.66 -13.03 C:23 20.03 -8.39 C:24 21.41 -8.09 C:11 13.47 -9.43 C:16 18.07 -10.12 C:12 14.66 -8.69 C:15 17.25 -11.25 C:4 10.91 -13.77 C:1 10.91 -10.83 C:6 13.47 -13.77 C:8 14.66 -11.57 C:3 9.69 -13.03 C:2 9.69 -11.57 C:22 19.08 -7.35 C:25 22.37 -9.18 C:20 17.68 -7.65 C:9 13.47 -10.83 C:5 12.14 -13.03 C:17 17.25 -8.97 C:10 12.14 -11.57 C:13 15.96 -9.43 C:14 15.96 -10.83 32 1 -2 33 2 -1 34 3 -2 4 30 1 5 30 1 31 6 -2 35 7 -1 36 8 -1 9 25 2 27 10 -1 28 11 -1 29 12 -2 13 30 1 31 14 -1 37 15 -2 16 25 1 16 26 2 17 18 1 17 29 1 18 30 1 19 21 1 19 32 1 20 22 1 20 34 1 21 36 1 22 37 1 23 27 1 23 33 1 24 28 1 24 35 1 25 33 1 26 32 1 26 37 1 27 28 1 29 31 1 31 34 1 32 35 1 33 35 1 34 36 1 36 37 1', '37 40 H 13.47 -11.88 H 12.14 -14.14 H 17.25 -9.98 C 23.79 -8.85 C 21.93 -10.49 C 16.73 -6.59 C 12.14 -10.12 C 15.96 -8.01 O 13.47 -15.15 O 8.52 -13.77 O 8.52 -10.85 O 19.52 -6.03 O 23.29 -10.26 O 18.41 -6.23 O 15.98 -12.21 C 14.66 -13.03 C 20.03 -8.39 C 21.41 -8.09 C 13.47 -9.43 C 18.07 -10.12 C 14.66 -8.69 C 17.25 -11.25 C 10.91 -13.77 C 10.91 -10.83 C 13.47 -13.77 C 14.66 -11.57 C 9.69 -13.03 C 9.69 -11.57 C 19.08 -7.35 C 22.37 -9.18 C 17.68 -7.65 C 13.47 -10.83 C 12.14 -13.03 C 17.25 -8.97 C 12.14 -11.57 C 15.96 -9.43 C 15.96 -10.83 32 1 -2 33 2 -1 34 3 -2 4 30 1 5 30 1 31 6 -2 35 7 -1 36 8 -1 9 25 2 27 10 -1 28 11 -1 29 12 -2 13 30 1 31 14 -1 37 15 -2 16 25 1 16 26 2 17 18 1 17 29 1 18 30 1 19 21 1 19 32 1 20 22 1 20 34 1 21 36 1 22 37 1 23 27 1 23 33 1 24 28 1 24 35 1 25 33 1 26 32 1 26 37 1 27 28 1 29 31 1 31 34 1 32 35 1 33 35 1 34 36 1 36 37 1', '37 40 H 13.47 -11.88 H 12.14 -14.14 H 17.25 -9.98 C:30 23.79 -8.85 C:29 21.93 -10.49 C:21 16.73 -6.59 C:25 12.14 -10.12 C:18 15.96 -8.01 O 13.47 -15.15 O 8.52 -13.77 O 8.52 -10.85 O 19.52 -6.03 O 23.29 -10.26 O 18.41 -6.23 O 15.98 -12.21 C:122 14.66 -13.03 C:27 20.03 -8.39 C:42 21.41 -8.09 C:22 13.47 -9.43 C:22 18.07 -10.12 C:33 14.66 -8.69 C:32 17.25 -11.25 C:33 10.91 -13.77 C:37 10.91 -10.83 C:207 13.47 -13.77 C:168 14.66 -11.57 C:69 9.69 -13.03 C:69 9.69 -11.57 C:79 19.08 -7.35 C:71 22.37 -9.18 C:78 17.68 -7.65 C:36 13.47 -10.83 C:52 12.14 -13.03 C:51 17.25 -8.97 C:39 12.14 -11.57 C:49 15.96 -9.43 C:85 15.96 -10.83 32 1 -2 33 2 -1 34 3 -2 4 30 1 5 30 1 31 6 -2 35 7 -1 36 8 -1 9 25 2 27 10 -1 28 11 -1 29 12 -2 13 30 1 31 14 -1 37 15 -2 16 25 1 16 26 2 17 18 1 17 29 1 18 30 1 19 21 1 19 32 1 20 22 1 20 34 1 21 36 1 22 37 1 23 27 1 23 33 1 24 28 1 24 35 1 25 33 1 26 32 1 26 37 1 27 28 1 29 31 1 31 34 1 32 35 1 33 35 1 34 36 1 36 37 1', 'C27H44O7', 480.309, 'M', 'ph62_1179_11', 456, '', '', '1', 1, NULL, NULL),
(10069, 'Turkesterone', '', 'Steroids', 'Cholestanes', '', '[H][C@@:5]12[CH2:4][C@@H:3](O)[C@@H:2](O)[CH2:1][C@:10]1([CH3:19])[C@:9]4([H])[C:8](=[CH:7][C:6]2=O)[C@:14]3(O)[CH2:15][CH2:16][C@:17]([H])([C@@:20]([CH3:21])(O)[C@H:22](O)[CH2:23][CH2:24][C:25]([CH3:26])([CH3:27])O)[C@@:13]3([CH3:18])[CH2:12][C@H:11]4O', '[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@]4([H])C(=CC2=O)[C@]3(O)CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)[C@@]3(C)C[C@H]4O', '[H][C@@:50]12[CH2:32][C@@H:67](O)[C@@H:67](O)[CH2:37][C@:38]1([CH3:24])[C@:41]4([H])[C:166](=[CH:121][C:204]2=O)[C@:83]3(O)[CH2:31][CH2:21][C@:49]([H])([C@@:77]([CH3:21])(O)[C@H:77](O)[CH2:26][CH2:42][C:69]([CH3:29])([CH3:30])O)[C@@:47]3([CH3:18])[CH2:42][C@H:69]4O', '38 41 H 12.14 -14.14 H 17.25 -9.98 H 13.47 -11.88 C:26 23.79 -8.85 C:27 21.93 -10.49 C:21 16.73 -6.59 C:19 12.14 -10.12 C:18 15.96 -8.01 O 13.47 -15.15 O 8.52 -13.77 O 8.52 -10.85 O 19.52 -6.03 O 12.24 -8.76 O 23.29 -10.26 O 18.41 -6.23 O 15.98 -12.21 C:7 14.66 -13.03 C:23 20.03 -8.39 C:24 21.41 -8.09 C:16 18.07 -10.12 C:15 17.25 -11.25 C:4 10.91 -13.77 C:1 10.91 -10.83 C:12 14.66 -8.69 C:6 13.47 -13.77 C:8 14.66 -11.57 C:3 9.69 -13.03 C:2 9.69 -11.57 C:22 19.08 -7.35 C:11 13.47 -9.43 C:25 22.37 -9.18 C:20 17.68 -7.65 C:5 12.14 -13.03 C:17 17.25 -8.97 C:9 13.47 -10.83 C:10 12.14 -11.57 C:13 15.96 -9.43 C:14 15.96 -10.83 33 1 -1 34 2 -2 35 3 -2 4 31 1 5 31 1 32 6 -2 36 7 -1 37 8 -1 9 25 2 27 10 -1 28 11 -1 29 12 -2 30 13 -2 14 31 1 32 15 -1 38 16 -2 17 25 1 17 26 2 18 19 1 18 29 1 19 31 1 20 21 1 20 34 1 21 38 1 22 27 1 22 33 1 23 28 1 23 36 1 24 30 1 24 37 1 25 33 1 26 35 1 26 38 1 27 28 1 29 32 1 30 35 1 32 34 1 33 36 1 34 37 1 35 36 1 37 38 1', '38 41 H 12.14 -14.14 H 17.25 -9.98 H 13.47 -11.88 C 23.79 -8.85 C 21.93 -10.49 C 16.73 -6.59 C 12.14 -10.12 C 15.96 -8.01 O 13.47 -15.15 O 8.52 -13.77 O 8.52 -10.85 O 19.52 -6.03 O 12.24 -8.76 O 23.29 -10.26 O 18.41 -6.23 O 15.98 -12.21 C 14.66 -13.03 C 20.03 -8.39 C 21.41 -8.09 C 18.07 -10.12 C 17.25 -11.25 C 10.91 -13.77 C 10.91 -10.83 C 14.66 -8.69 C 13.47 -13.77 C 14.66 -11.57 C 9.69 -13.03 C 9.69 -11.57 C 19.08 -7.35 C 13.47 -9.43 C 22.37 -9.18 C 17.68 -7.65 C 12.14 -13.03 C 17.25 -8.97 C 13.47 -10.83 C 12.14 -11.57 C 15.96 -9.43 C 15.96 -10.83 33 1 -1 34 2 -2 35 3 -2 4 31 1 5 31 1 32 6 -2 36 7 -1 37 8 -1 9 25 2 27 10 -1 28 11 -1 29 12 -2 30 13 -2 14 31 1 32 15 -1 38 16 -2 17 25 1 17 26 2 18 19 1 18 29 1 19 31 1 20 21 1 20 34 1 21 38 1 22 27 1 22 33 1 23 28 1 23 36 1 24 30 1 24 37 1 25 33 1 26 35 1 26 38 1 27 28 1 29 32 1 30 35 1 32 34 1 33 36 1 34 37 1 35 36 1 37 38 1', '38 41 H 12.14 -14.14 H 17.25 -9.98 H 13.47 -11.88 C:29 23.79 -8.85 C:30 21.93 -10.49 C:21 16.73 -6.59 C:24 12.14 -10.12 C:18 15.96 -8.01 O 13.47 -15.15 O 8.52 -13.77 O 8.52 -10.85 O 19.52 -6.03 O 12.24 -8.76 O 23.29 -10.26 O 18.41 -6.23 O 15.98 -12.21 C:121 14.66 -13.03 C:26 20.03 -8.39 C:42 21.41 -8.09 C:21 18.07 -10.12 C:31 17.25 -11.25 C:32 10.91 -13.77 C:37 10.91 -10.83 C:42 14.66 -8.69 C:204 13.47 -13.77 C:166 14.66 -11.57 C:67 9.69 -13.03 C:67 9.69 -11.57 C:77 19.08 -7.35 C:69 13.47 -9.43 C:69 22.37 -9.18 C:77 17.68 -7.65 C:50 12.14 -13.03 C:49 17.25 -8.97 C:41 13.47 -10.83 C:38 12.14 -11.57 C:47 15.96 -9.43 C:83 15.96 -10.83 33 1 -1 34 2 -2 35 3 -2 4 31 1 5 31 1 32 6 -2 36 7 -1 37 8 -1 9 25 2 27 10 -1 28 11 -1 29 12 -2 30 13 -2 14 31 1 32 15 -1 38 16 -2 17 25 1 17 26 2 18 19 1 18 29 1 19 31 1 20 21 1 20 34 1 21 38 1 22 27 1 22 33 1 23 28 1 23 36 1 24 30 1 24 37 1 25 33 1 26 35 1 26 38 1 27 28 1 29 32 1 30 35 1 32 34 1 33 36 1 34 37 1 35 36 1 37 38 1', 'C27H44O8', 496.308, 'D', 'ph62_1179_12', 456, '', '', '1', 1, NULL, NULL),
(10070, 'Makisterone C', '', 'Steroids', 'Stigmastanes', '', '[H][C@:9]23[CH2:11][CH2:12][C@:13]1([CH3:18])[C@@:17]([H])([C@@:20]([CH3:21])(O)[C@H:22](O)[CH2:23][C@@H:24]([CH2:24001][CH3:24002])[C:25]([CH3:26])([CH3:27])O)[CH2:16][CH2:15][C@@:14]1(O)[C:8]2=[CH:7][C:6](=O)[C@:5]4([H])[CH2:4][C@@H:3](O)[C@@H:2](O)[CH2:1][C@:10]34[CH3:19]', '[H][C@]23CC[C@]1(C)[C@@]([H])([C@@](C)(O)[C@H](O)C[C@@H](CC)C(C)(C)O)CC[C@@]1(O)C2=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]34C', '[H][C@:33]23[CH2:20][CH2:31][C@:47]1([CH3:16])[C@@:49]([H])([C@@:76]([CH3:17])(O)[C@H:75](O)[CH2:29][C@@H:38]([CH2:20][CH3:19])[C:74]([CH3:29])([CH3:32])O)[CH2:21][CH2:30][C@@:83]1(O)[C:165]2=[CH:120][C:203](=O)[C@:50]4([H])[CH2:31][C@@H:67](O)[C@@H:67](O)[CH2:35][C@:37]34[CH3:24]', '39 42 H 13.47 -11.88 H 12.14 -14.14 H 17.25 -9.98 C:24002 23.18 -6.43 C:26 23.79 -8.85 C:27 21.93 -10.49 C:21 16.73 -6.59 C:18 15.96 -8.01 C:19 12.14 -10.12 O 13.47 -15.15 O 8.52 -13.77 O 8.52 -10.85 O 19.52 -6.03 O 23.29 -10.26 O 18.41 -6.23 O 15.98 -12.21 C:7 14.66 -13.03 C:24001 21.81 -6.75 C:11 13.47 -9.43 C:16 18.07 -10.12 C:12 14.66 -8.69 C:15 17.25 -11.25 C:23 20.03 -8.39 C:4 10.91 -13.77 C:1 10.91 -10.83 C:6 13.47 -13.77 C:8 14.66 -11.57 C:3 9.69 -13.03 C:2 9.69 -11.57 C:22 19.08 -7.35 C:24 21.41 -8.09 C:25 22.37 -9.18 C:20 17.68 -7.65 C:9 13.47 -10.83 C:5 12.14 -13.03 C:17 17.25 -8.97 C:13 15.96 -9.43 C:10 12.14 -11.57 C:14 15.96 -10.83 34 1 -2 35 2 -1 36 3 -2 4 18 1 5 32 1 6 32 1 33 7 -2 37 8 -1 38 9 -1 10 26 2 28 11 -1 29 12 -1 30 13 -2 14 32 1 33 15 -1 39 16 -2 17 26 1 17 27 2 31 18 -1 19 21 1 19 34 1 20 22 1 20 36 1 21 37 1 22 39 1 23 30 1 23 31 1 24 28 1 24 35 1 25 29 1 25 38 1 26 35 1 27 34 1 27 39 1 28 29 1 30 33 1 31 32 1 33 36 1 34 38 1 35 38 1 36 37 1 37 39 1', '39 42 H 13.47 -11.88 H 12.14 -14.14 H 17.25 -9.98 C 23.18 -6.43 C 23.79 -8.85 C 21.93 -10.49 C 16.73 -6.59 C 15.96 -8.01 C 12.14 -10.12 O 13.47 -15.15 O 8.52 -13.77 O 8.52 -10.85 O 19.52 -6.03 O 23.29 -10.26 O 18.41 -6.23 O 15.98 -12.21 C 14.66 -13.03 C 21.81 -6.75 C 13.47 -9.43 C 18.07 -10.12 C 14.66 -8.69 C 17.25 -11.25 C 20.03 -8.39 C 10.91 -13.77 C 10.91 -10.83 C 13.47 -13.77 C 14.66 -11.57 C 9.69 -13.03 C 9.69 -11.57 C 19.08 -7.35 C 21.41 -8.09 C 22.37 -9.18 C 17.68 -7.65 C 13.47 -10.83 C 12.14 -13.03 C 17.25 -8.97 C 15.96 -9.43 C 12.14 -11.57 C 15.96 -10.83 34 1 -2 35 2 -1 36 3 -2 4 18 1 5 32 1 6 32 1 33 7 -2 37 8 -1 38 9 -1 10 26 2 28 11 -1 29 12 -1 30 13 -2 14 32 1 33 15 -1 39 16 -2 17 26 1 17 27 2 31 18 -1 19 21 1 19 34 1 20 22 1 20 36 1 21 37 1 22 39 1 23 30 1 23 31 1 24 28 1 24 35 1 25 29 1 25 38 1 26 35 1 27 34 1 27 39 1 28 29 1 30 33 1 31 32 1 33 36 1 34 38 1 35 38 1 36 37 1 37 39 1', '39 42 H 13.47 -11.88 H 12.14 -14.14 H 17.25 -9.98 C:19 23.18 -6.43 C:29 23.79 -8.85 C:32 21.93 -10.49 C:17 16.73 -6.59 C:16 15.96 -8.01 C:24 12.14 -10.12 O 13.47 -15.15 O 8.52 -13.77 O 8.52 -10.85 O 19.52 -6.03 O 23.29 -10.26 O 18.41 -6.23 O 15.98 -12.21 C:120 14.66 -13.03 C:20 21.81 -6.75 C:20 13.47 -9.43 C:21 18.07 -10.12 C:31 14.66 -8.69 C:30 17.25 -11.25 C:29 20.03 -8.39 C:31 10.91 -13.77 C:35 10.91 -10.83 C:203 13.47 -13.77 C:165 14.66 -11.57 C:67 9.69 -13.03 C:67 9.69 -11.57 C:75 19.08 -7.35 C:38 21.41 -8.09 C:74 22.37 -9.18 C:76 17.68 -7.65 C:33 13.47 -10.83 C:50 12.14 -13.03 C:49 17.25 -8.97 C:47 15.96 -9.43 C:37 12.14 -11.57 C:83 15.96 -10.83 34 1 -2 35 2 -1 36 3 -2 4 18 1 5 32 1 6 32 1 33 7 -2 37 8 -1 38 9 -1 10 26 2 28 11 -1 29 12 -1 30 13 -2 14 32 1 33 15 -1 39 16 -2 17 26 1 17 27 2 31 18 -1 19 21 1 19 34 1 20 22 1 20 36 1 21 37 1 22 39 1 23 30 1 23 31 1 24 28 1 24 35 1 25 29 1 25 38 1 26 35 1 27 34 1 27 39 1 28 29 1 30 33 1 31 32 1 33 36 1 34 38 1 35 38 1 36 37 1 37 39 1', 'C29H48O7', 508.33, 'D', 'ph62_1179_13', 456, '', '', '1', 1, NULL, NULL),
(10071, '20-Hydroxyecdysone-20,22-monoacetonide', '', 'Steroids', 'Cholestanes', '', '[H][C@:9]34[CH2:11][CH2:12][C@:13]2([CH3:18])[C@@:17]([H])([C@@:20]1([CH3:21])O[C:20001]([CH3:20002])([CH3:20003])O[C@@H:22]1[CH2:23][CH2:24][C:25]([CH3:27])([CH3:26])O)[CH2:16][CH2:15][C@@:14]2(O)[C:8]3=[CH:7][C:6](=O)[C@:5]5([H])[CH2:4][C@@H:3](O)[C@@H:2](O)[CH2:1][C@:10]45[CH3:19]', '[H][C@]34CC[C@]2(C)[C@@]([H])([C@@]1(C)OC(C)(C)O[C@@H]1CCC(C)(C)O)CC[C@@]2(O)C3=CC(=O)[C@]5([H])C[C@@H](O)[C@@H](O)C[C@]45C', '[H][C@:35]34[CH2:20][CH2:31][C@:49]2([CH3:18])[C@@:48]([H])([C@@:84]1([CH3:23])O[C:106]([CH3:27])([CH3:25])O[C@@H:81]1[CH2:27][CH2:40][C:69]([CH3:27])([CH3:27])O)[CH2:21][CH2:30][C@@:83]2(O)[C:166]3=[CH:120][C:204](=O)[C@:50]5([H])[CH2:33][C@@H:66](O)[C@@H:67](O)[CH2:37][C@:40]45[CH3:22]', '40 44 H 13.44 -12.90 H 12.10 -15.19 H 17.25 -10.99 C:27 21.95 -11.50 C:26 23.83 -9.86 C:20002 19.78 -4.96 C:20003 17.81 -5.22 C:19 12.10 -11.13 C:18 15.95 -9.00 C:21 16.72 -7.58 O 13.44 -16.20 O 8.46 -14.82 O 8.46 -11.87 O 23.33 -11.27 O 15.97 -13.23 C:7 14.63 -14.05 C:23 20.04 -9.40 C:24 21.43 -9.08 C:11 13.44 -10.44 C:16 18.08 -11.13 C:12 14.63 -9.70 C:15 17.25 -12.27 C:4 10.86 -14.82 C:1 10.86 -11.85 O 19.53 -7.02 O 18.08 -7.22 C:6 13.44 -14.82 C:8 14.63 -12.59 C:3 9.63 -14.05 C:2 9.63 -12.59 C:22 19.09 -8.34 C:25 22.39 -10.19 C:20001 18.93 -6.07 C:9 13.44 -11.85 C:5 12.10 -14.05 C:17 17.25 -9.98 C:10 12.10 -12.59 C:13 15.95 -10.44 C:20 17.68 -8.64 C:14 15.95 -11.85 34 1 -2 35 2 -1 36 3 -2 4 32 1 5 32 1 6 33 1 7 33 1 37 8 -1 38 9 -1 39 10 -2 11 27 2 29 12 -1 30 13 -1 14 32 1 40 15 -2 16 27 1 16 28 2 17 18 1 17 31 1 18 32 1 19 21 1 19 34 1 20 22 1 20 36 1 21 38 1 22 40 1 23 29 1 23 35 1 24 30 1 24 37 1 31 25 -2 25 33 1 26 33 1 39 26 -1 27 35 1 28 34 1 28 40 1 29 30 1 31 39 1 34 37 1 35 37 1 36 38 1 36 39 1 38 40 1', '40 44 H 13.44 -12.90 H 12.10 -15.19 H 17.25 -10.99 C 21.95 -11.50 C 23.83 -9.86 C 19.78 -4.96 C 17.81 -5.22 C 12.10 -11.13 C 15.95 -9.00 C 16.72 -7.58 O 13.44 -16.20 O 8.46 -14.82 O 8.46 -11.87 O 23.33 -11.27 O 15.97 -13.23 C 14.63 -14.05 C 20.04 -9.40 C 21.43 -9.08 C 13.44 -10.44 C 18.08 -11.13 C 14.63 -9.70 C 17.25 -12.27 C 10.86 -14.82 C 10.86 -11.85 O 19.53 -7.02 O 18.08 -7.22 C 13.44 -14.82 C 14.63 -12.59 C 9.63 -14.05 C 9.63 -12.59 C 19.09 -8.34 C 22.39 -10.19 C 18.93 -6.07 C 13.44 -11.85 C 12.10 -14.05 C 17.25 -9.98 C 12.10 -12.59 C 15.95 -10.44 C 17.68 -8.64 C 15.95 -11.85 34 1 -2 35 2 -1 36 3 -2 4 32 1 5 32 1 6 33 1 7 33 1 37 8 -1 38 9 -1 39 10 -2 11 27 2 29 12 -1 30 13 -1 14 32 1 40 15 -2 16 27 1 16 28 2 17 18 1 17 31 1 18 32 1 19 21 1 19 34 1 20 22 1 20 36 1 21 38 1 22 40 1 23 29 1 23 35 1 24 30 1 24 37 1 31 25 -2 25 33 1 26 33 1 39 26 -1 27 35 1 28 34 1 28 40 1 29 30 1 31 39 1 34 37 1 35 37 1 36 38 1 36 39 1 38 40 1', '40 44 H 13.44 -12.90 H 12.10 -15.19 H 17.25 -10.99 C:27 21.95 -11.50 C:27 23.83 -9.86 C:27 19.78 -4.96 C:25 17.81 -5.22 C:22 12.10 -11.13 C:18 15.95 -9.00 C:23 16.72 -7.58 O 13.44 -16.20 O 8.46 -14.82 O 8.46 -11.87 O 23.33 -11.27 O 15.97 -13.23 C:120 14.63 -14.05 C:27 20.04 -9.40 C:40 21.43 -9.08 C:20 13.44 -10.44 C:21 18.08 -11.13 C:31 14.63 -9.70 C:30 17.25 -12.27 C:33 10.86 -14.82 C:37 10.86 -11.85 O 19.53 -7.02 O 18.08 -7.22 C:204 13.44 -14.82 C:166 14.63 -12.59 C:66 9.63 -14.05 C:67 9.63 -12.59 C:81 19.09 -8.34 C:69 22.39 -10.19 C:106 18.93 -6.07 C:35 13.44 -11.85 C:50 12.10 -14.05 C:48 17.25 -9.98 C:40 12.10 -12.59 C:49 15.95 -10.44 C:84 17.68 -8.64 C:83 15.95 -11.85 34 1 -2 35 2 -1 36 3 -2 4 32 1 5 32 1 6 33 1 7 33 1 37 8 -1 38 9 -1 39 10 -2 11 27 2 29 12 -1 30 13 -1 14 32 1 40 15 -2 16 27 1 16 28 2 17 18 1 17 31 1 18 32 1 19 21 1 19 34 1 20 22 1 20 36 1 21 38 1 22 40 1 23 29 1 23 35 1 24 30 1 24 37 1 31 25 -2 25 33 1 26 33 1 39 26 -1 27 35 1 28 34 1 28 40 1 29 30 1 31 39 1 34 37 1 35 37 1 36 38 1 36 39 1 38 40 1', 'C30H48O7', 520.341, 'M', 'ph62_1179_14', 456, '', '', '1', 1, NULL, NULL),
(10072, '(20R)-5b,11a,20-Trihydroxyecdysone', '', 'Steroids', 'Cholestanes', '', '[H][C@:17]3([C@@:20]([CH3:21])(O)[C@H:22](O)[CH2:23][CH2:24][C:25]([CH3:27])([CH3:26])O)[CH2:16][CH2:15][C@@:14]4(O)[C:8]2=[CH:7][C:6](=O)[C@:5]1(O)[CH2:4][C@@H:3](O)[C@@H:2](O)[CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[C@H:11](O)[CH2:12][C@:13]34[CH3:18]', '[H][C@]3([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]4(O)C2=CC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]2([H])[C@H](O)C[C@]34C', '[H][C@:49]3([C@@:77]([CH3:21])(O)[C@H:77](O)[CH2:36][CH2:42][C:70]([CH3:29])([CH3:29])O)[CH2:21][CH2:31][C@@:84]4(O)[C:164]2=[CH:120][C:201](=O)[C@:80]1(O)[CH2:42][C@@H:69](O)[C@@H:68](O)[CH2:35][C@:45]1([CH3:24])[C@@:45]2([H])[C@H:69](O)[CH2:43][C@:48]34[CH3:18]', '38 41 H 17.20 -9.95 H 13.41 -11.87 C:27 21.88 -10.46 C:26 23.73 -8.83 C:21 16.71 -6.56 C:18 15.91 -7.98 C:19 12.12 -10.10 O 13.41 -15.12 O 8.51 -10.84 O 8.51 -13.74 O 19.49 -6.04 O 12.20 -8.73 O 23.23 -10.22 O 18.10 -6.32 O 15.91 -12.25 O 12.12 -14.49 C:7 14.64 -13.02 C:23 19.97 -8.37 C:24 21.36 -8.06 C:16 18.03 -10.10 C:15 17.20 -11.23 C:1 10.89 -10.84 C:4 10.89 -13.74 C:12 14.64 -8.67 C:6 13.41 -13.74 C:8 14.64 -11.55 C:2 9.66 -11.55 C:3 9.66 -13.02 C:22 19.04 -7.34 C:11 13.41 -9.40 C:25 22.31 -9.17 C:20 17.64 -7.63 C:17 17.20 -8.96 C:9 13.41 -10.84 C:13 15.91 -9.40 C:10 12.12 -11.55 C:14 15.91 -10.84 C:5 12.12 -13.02 33 1 -2 34 2 -2 3 31 1 4 31 1 32 5 -2 35 6 -1 36 7 -1 8 25 2 27 9 -1 28 10 -1 29 11 -2 30 12 -2 13 31 1 32 14 -1 37 15 -2 38 16 -1 17 25 1 17 26 2 18 19 1 18 29 1 19 31 1 20 21 1 20 33 1 21 37 1 22 27 1 22 36 1 23 28 1 23 38 1 24 30 1 24 35 1 25 38 1 26 34 1 26 37 1 27 28 1 29 32 1 30 34 1 32 33 1 33 35 1 34 36 1 35 37 1 36 38 1', '38 41 H 17.20 -9.95 H 13.41 -11.87 C 21.88 -10.46 C 23.73 -8.83 C 16.71 -6.56 C 15.91 -7.98 C 12.12 -10.10 O 13.41 -15.12 O 8.51 -10.84 O 8.51 -13.74 O 19.49 -6.04 O 12.20 -8.73 O 23.23 -10.22 O 18.10 -6.32 O 15.91 -12.25 O 12.12 -14.49 C 14.64 -13.02 C 19.97 -8.37 C 21.36 -8.06 C 18.03 -10.10 C 17.20 -11.23 C 10.89 -10.84 C 10.89 -13.74 C 14.64 -8.67 C 13.41 -13.74 C 14.64 -11.55 C 9.66 -11.55 C 9.66 -13.02 C 19.04 -7.34 C 13.41 -9.40 C 22.31 -9.17 C 17.64 -7.63 C 17.20 -8.96 C 13.41 -10.84 C 15.91 -9.40 C 12.12 -11.55 C 15.91 -10.84 C 12.12 -13.02 33 1 -2 34 2 -2 3 31 1 4 31 1 32 5 -2 35 6 -1 36 7 -1 8 25 2 27 9 -1 28 10 -1 29 11 -2 30 12 -2 13 31 1 32 14 -1 37 15 -2 38 16 -1 17 25 1 17 26 2 18 19 1 18 29 1 19 31 1 20 21 1 20 33 1 21 37 1 22 27 1 22 36 1 23 28 1 23 38 1 24 30 1 24 35 1 25 38 1 26 34 1 26 37 1 27 28 1 29 32 1 30 34 1 32 33 1 33 35 1 34 36 1 35 37 1 36 38 1', '38 41 H 17.20 -9.95 H 13.41 -11.87 C:29 21.88 -10.46 C:29 23.73 -8.83 C:21 16.71 -6.56 C:18 15.91 -7.98 C:24 12.12 -10.10 O 13.41 -15.12 O 8.51 -10.84 O 8.51 -13.74 O 19.49 -6.04 O 12.20 -8.73 O 23.23 -10.22 O 18.10 -6.32 O 15.91 -12.25 O 12.12 -14.49 C:120 14.64 -13.02 C:36 19.97 -8.37 C:42 21.36 -8.06 C:21 18.03 -10.10 C:31 17.20 -11.23 C:35 10.89 -10.84 C:42 10.89 -13.74 C:43 14.64 -8.67 C:201 13.41 -13.74 C:164 14.64 -11.55 C:68 9.66 -11.55 C:69 9.66 -13.02 C:77 19.04 -7.34 C:69 13.41 -9.40 C:70 22.31 -9.17 C:77 17.64 -7.63 C:49 17.20 -8.96 C:45 13.41 -10.84 C:48 15.91 -9.40 C:45 12.12 -11.55 C:84 15.91 -10.84 C:80 12.12 -13.02 33 1 -2 34 2 -2 3 31 1 4 31 1 32 5 -2 35 6 -1 36 7 -1 8 25 2 27 9 -1 28 10 -1 29 11 -2 30 12 -2 13 31 1 32 14 -1 37 15 -2 38 16 -1 17 25 1 17 26 2 18 19 1 18 29 1 19 31 1 20 21 1 20 33 1 21 37 1 22 27 1 22 36 1 23 28 1 23 38 1 24 30 1 24 35 1 25 38 1 26 34 1 26 37 1 27 28 1 29 32 1 30 34 1 32 33 1 33 35 1 34 36 1 35 37 1 36 38 1', 'C27H44O9', 512.299, 'P', 'bse08_559_1', 1987, '', '', '1', 1, NULL, NULL),
(10073, '11a-Hydroxypoststerone', '', 'Steroids', 'Pregnanes', '', '[H][C@@:5]12[CH2:4][C@@H:3](O)[C@@H:2](O)[CH2:1][C@:10]1([CH3:19])[C@:9]4([H])[C:8](=[CH:7][C:6]2=O)[C@:14]3(O)[CH2:15][CH2:16][C@H:17]([C:20]([CH3:21])=O)[C@@:13]3([CH3:18])[CH2:12][C@H:11]4O', '[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@]4([H])C(=CC2=O)[C@]3(O)CC[C@H](C(C)=O)[C@@]3(C)C[C@H]4O', '[H][C@@:53]12[CH2:34][C@@H:69](O)[C@@H:69](O)[CH2:39][C@:40]1([CH3:25])[C@:43]4([H])[C:164](=[CH:123][C:207]2=O)[C@:85]3(O)[CH2:32][CH2:22][C@H:60]([C:212]([CH3:32])=O)[C@@:49]3([CH3:18])[CH2:42][C@H:69]4O', '29 32 H 14.48 -13.85 H 15.74 -11.60 C:21 19.09 -6.32 C:18 18.26 -7.74 C:19 14.48 -9.86 O 21.38 -7.07 O 15.74 -14.85 O 10.86 -13.49 O 10.86 -10.56 O 14.54 -8.52 O 18.28 -12.01 C:7 17.01 -12.75 C:16 20.42 -9.86 C:15 19.58 -10.97 C:4 13.25 -13.45 C:1 13.25 -10.55 C:12 17.01 -8.43 C:20 20.04 -7.36 C:6 15.74 -13.45 C:8 17.01 -11.28 C:3 12.03 -12.75 C:2 12.03 -11.28 C:11 15.74 -9.16 C:17 19.58 -8.71 C:5 14.48 -12.75 C:9 15.74 -10.55 C:13 18.26 -9.16 C:10 14.48 -11.28 C:14 18.26 -10.55 25 1 -1 26 2 -2 3 18 1 27 4 -1 28 5 -1 6 18 2 7 19 2 21 8 -1 22 9 -1 23 10 -2 29 11 -2 12 19 1 12 20 2 13 14 1 13 24 1 14 29 1 15 21 1 15 25 1 16 22 1 16 28 1 17 23 1 17 27 1 24 18 -1 19 25 1 20 26 1 20 29 1 21 22 1 23 26 1 24 27 1 25 28 1 26 28 1 27 29 1', '29 32 H 14.48 -13.85 H 15.74 -11.60 C 19.09 -6.32 C 18.26 -7.74 C 14.48 -9.86 O 21.38 -7.07 O 15.74 -14.85 O 10.86 -13.49 O 10.86 -10.56 O 14.54 -8.52 O 18.28 -12.01 C 17.01 -12.75 C 20.42 -9.86 C 19.58 -10.97 C 13.25 -13.45 C 13.25 -10.55 C 17.01 -8.43 C 20.04 -7.36 C 15.74 -13.45 C 17.01 -11.28 C 12.03 -12.75 C 12.03 -11.28 C 15.74 -9.16 C 19.58 -8.71 C 14.48 -12.75 C 15.74 -10.55 C 18.26 -9.16 C 14.48 -11.28 C 18.26 -10.55 25 1 -1 26 2 -2 3 18 1 27 4 -1 28 5 -1 6 18 2 7 19 2 21 8 -1 22 9 -1 23 10 -2 29 11 -2 12 19 1 12 20 2 13 14 1 13 24 1 14 29 1 15 21 1 15 25 1 16 22 1 16 28 1 17 23 1 17 27 1 24 18 -1 19 25 1 20 26 1 20 29 1 21 22 1 23 26 1 24 27 1 25 28 1 26 28 1 27 29 1', '29 32 H 14.48 -13.85 H 15.74 -11.60 C:32 19.09 -6.32 C:18 18.26 -7.74 C:25 14.48 -9.86 O 21.38 -7.07 O 15.74 -14.85 O 10.86 -13.49 O 10.86 -10.56 O 14.54 -8.52 O 18.28 -12.01 C:123 17.01 -12.75 C:22 20.42 -9.86 C:32 19.58 -10.97 C:34 13.25 -13.45 C:39 13.25 -10.55 C:42 17.01 -8.43 C:212 20.04 -7.36 C:207 15.74 -13.45 C:164 17.01 -11.28 C:69 12.03 -12.75 C:69 12.03 -11.28 C:69 15.74 -9.16 C:60 19.58 -8.71 C:53 14.48 -12.75 C:43 15.74 -10.55 C:49 18.26 -9.16 C:40 14.48 -11.28 C:85 18.26 -10.55 25 1 -1 26 2 -2 3 18 1 27 4 -1 28 5 -1 6 18 2 7 19 2 21 8 -1 22 9 -1 23 10 -2 29 11 -2 12 19 1 12 20 2 13 14 1 13 24 1 14 29 1 15 21 1 15 25 1 16 22 1 16 28 1 17 23 1 17 27 1 24 18 -1 19 25 1 20 26 1 20 29 1 21 22 1 23 26 1 24 27 1 25 28 1 26 28 1 27 29 1', 'C21H30O6', 378.237, 'M', 'np04_1070_1', 933, '', '', '1', 1, NULL, NULL),
(10076, '', '5-Methoxy-2,2dimethyl-6-(2-methylbutanoyl)-1O-propyl-2H,8H-benzo[1,2-b:3,4-b&apos;]dipyran-8-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]2[cH:3][c:2](=O)o[c:9]3[c:8]([C:8001](=O)[CH:8002]([CH3:8005])[CH2:8003][CH3:8004])[c:7](O[CH3:7001])[c:6]1[CH:6001]=[CH:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]1[c:10]23', 'CCCc2cc(=O)oc3c(C(=O)C(C)CC)c(OC)c1C=CC(C)(C)Oc1c23', '[CH3:14][CH2:23][CH2:38][c:157]2[cH:113][c:159](=O)o[c:152]3[c:118]([C:206](=O)[CH:49]([CH3:15])[CH2:25][CH3:11])[c:155](O[CH3:64])[c:111]1[CH:116]=[CH:129][C:78]([CH3:28])([CH3:28])O[c:153]1[c:106]23', '28 30 C:103 18.56 -15.86 C:8004 17.34 -5.35 C:7001 12.51 -8.15 C:8005 17.34 -8.15 C:6004 12.73 -15.46 C:6005 14.70 -15.46 O 13.72 -7.43 O 19.76 -9.56 C:6001 12.51 -12.38 C:6002 12.51 -13.77 C:3 18.56 -11.66 C:102 18.56 -14.45 C:8003 16.13 -6.05 C:101 17.34 -13.77 O 12.51 -9.56 O 14.92 -13.77 O 17.34 -9.56 C:8001 14.92 -8.15 C:4 17.34 -12.38 C:6 13.72 -11.66 C:7 13.72 -10.26 C:5 14.92 -12.38 C:8 14.92 -9.56 C:2 18.56 -10.26 C:9 16.13 -10.26 C:10 16.13 -11.66 C:8002 16.13 -7.43 C:6003 13.72 -14.45 1 12 1 2 13 1 3 15 1 4 27 1 5 28 1 6 28 1 7 18 2 8 24 2 9 10 2 9 20 1 10 28 1 11 19 2 11 24 1 12 14 1 13 27 1 14 19 1 15 21 1 16 22 1 16 28 1 17 24 1 17 25 1 18 23 1 18 27 1 19 26 1 20 21 1 20 22 2 21 23 2 22 26 1 23 25 1 25 26 2', '28 30 C 18.56 -15.86 C 17.34 -5.35 C 12.51 -8.15 C 17.34 -8.15 C 12.73 -15.46 C 14.70 -15.46 O 13.72 -7.43 O 19.76 -9.56 C 12.51 -12.38 C 12.51 -13.77 C 18.56 -11.66 C 18.56 -14.45 C 16.13 -6.05 C 17.34 -13.77 O 12.51 -9.56 O 14.92 -13.77 O 17.34 -9.56 C 14.92 -8.15 C 17.34 -12.38 C 13.72 -11.66 C 13.72 -10.26 C 14.92 -12.38 C 14.92 -9.56 C 18.56 -10.26 C 16.13 -10.26 C 16.13 -11.66 C 16.13 -7.43 C 13.72 -14.45 1 12 1 2 13 1 3 15 1 4 27 1 5 28 1 6 28 1 7 18 2 8 24 2 9 10 2 9 20 1 10 28 1 11 19 2 11 24 1 12 14 1 13 27 1 14 19 1 15 21 1 16 22 1 16 28 1 17 24 1 17 25 1 18 23 1 18 27 1 19 26 1 20 21 1 20 22 2 21 23 2 22 26 1 23 25 1 25 26 2', '28 30 C:14 18.56 -15.86 C:11 17.34 -5.35 C:64 12.51 -8.15 C:15 17.34 -8.15 C:28 12.73 -15.46 C:28 14.70 -15.46 O 13.72 -7.43 O 19.76 -9.56 C:116 12.51 -12.38 C:129 12.51 -13.77 C:113 18.56 -11.66 C:23 18.56 -14.45 C:25 16.13 -6.05 C:38 17.34 -13.77 O 12.51 -9.56 O 14.92 -13.77 O 17.34 -9.56 C:206 14.92 -8.15 C:157 17.34 -12.38 C:111 13.72 -11.66 C:155 13.72 -10.26 C:153 14.92 -12.38 C:118 14.92 -9.56 C:159 18.56 -10.26 C:152 16.13 -10.26 C:106 16.13 -11.66 C:49 16.13 -7.43 C:78 13.72 -14.45 1 12 1 2 13 1 3 15 1 4 27 1 5 28 1 6 28 1 7 18 2 8 24 2 9 10 2 9 20 1 10 28 1 11 19 2 11 24 1 12 14 1 13 27 1 14 19 1 15 21 1 16 22 1 16 28 1 17 24 1 17 25 1 18 23 1 18 27 1 19 26 1 20 21 1 20 22 2 21 23 2 22 26 1 23 25 1 25 26 2', 'C23H28O5', 384.243, 'C', 'jcpk95_3135_38', 2606, '', '', '1', 1, NULL, NULL),
(10077, '', '5-Methoxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-propyl-2H,811-benzo[1,2-b:3,4-b&apos;]dipyran-2-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]2[cH:3][c:2](=O)o[c:9]3[c:8]1[CH:8001]=[CH:8002][C:8003]([CH3:8005])([CH3:8004])O[c:7]1[c:6]([C:6001](=O)[CH:6002]([CH3:6005])[CH2:6003][CH3:6004])[c:5](O[CH3:5001])[c:10]23', 'CCCc2cc(=O)oc3c1C=CC(C)(C)Oc1c(C(=O)C(C)CC)c(OC)c23', '[CH3:14][CH2:22][CH2:37][c:157]2[cH:112][c:160](=O)o[c:151]3[c:106]1[CH:115]=[CH:130][C:78]([CH3:28])([CH3:28])O[c:153]1[c:122]([C:207](=O)[CH:49]([CH3:15])[CH2:25][CH3:12])[c:155](O[CH3:65])[c:107]23', '28 30 C:103 20.39 -15.10 C:6004 10.69 -10.92 C:5001 15.54 -13.72 C:6005 13.11 -9.52 C:8005 13.98 -6.05 C:8004 12.98 -7.75 O 14.34 -13.02 O 21.59 -8.80 C:8001 16.75 -7.40 C:8002 15.54 -6.70 C:3 20.39 -10.92 C:102 20.39 -13.72 C:6003 11.90 -11.62 C:101 19.19 -13.02 O 16.75 -13.02 O 14.34 -8.80 O 19.19 -8.80 C:6001 14.34 -11.62 C:4 19.19 -11.62 C:8 16.75 -8.80 C:7 15.54 -9.52 C:5 16.75 -11.62 C:6 15.54 -10.92 C:2 20.39 -9.52 C:9 17.98 -9.52 C:10 17.98 -10.92 C:6002 13.11 -10.92 C:8003 14.34 -7.40 1 12 1 2 13 1 3 15 1 4 27 1 5 28 1 6 28 1 7 18 2 8 24 2 9 10 2 9 20 1 10 28 1 11 19 2 11 24 1 12 14 1 13 27 1 14 19 1 15 22 1 16 21 1 16 28 1 17 24 1 17 25 1 18 23 1 18 27 1 19 26 1 20 21 2 20 25 1 21 23 1 22 23 2 22 26 1 25 26 2', '28 30 C 20.39 -15.10 C 10.69 -10.92 C 15.54 -13.72 C 13.11 -9.52 C 13.98 -6.05 C 12.98 -7.75 O 14.34 -13.02 O 21.59 -8.80 C 16.75 -7.40 C 15.54 -6.70 C 20.39 -10.92 C 20.39 -13.72 C 11.90 -11.62 C 19.19 -13.02 O 16.75 -13.02 O 14.34 -8.80 O 19.19 -8.80 C 14.34 -11.62 C 19.19 -11.62 C 16.75 -8.80 C 15.54 -9.52 C 16.75 -11.62 C 15.54 -10.92 C 20.39 -9.52 C 17.98 -9.52 C 17.98 -10.92 C 13.11 -10.92 C 14.34 -7.40 1 12 1 2 13 1 3 15 1 4 27 1 5 28 1 6 28 1 7 18 2 8 24 2 9 10 2 9 20 1 10 28 1 11 19 2 11 24 1 12 14 1 13 27 1 14 19 1 15 22 1 16 21 1 16 28 1 17 24 1 17 25 1 18 23 1 18 27 1 19 26 1 20 21 2 20 25 1 21 23 1 22 23 2 22 26 1 25 26 2', '28 30 C:14 20.39 -15.10 C:12 10.69 -10.92 C:65 15.54 -13.72 C:15 13.11 -9.52 C:28 13.98 -6.05 C:28 12.98 -7.75 O 14.34 -13.02 O 21.59 -8.80 C:115 16.75 -7.40 C:130 15.54 -6.70 C:112 20.39 -10.92 C:22 20.39 -13.72 C:25 11.90 -11.62 C:37 19.19 -13.02 O 16.75 -13.02 O 14.34 -8.80 O 19.19 -8.80 C:207 14.34 -11.62 C:157 19.19 -11.62 C:106 16.75 -8.80 C:153 15.54 -9.52 C:155 16.75 -11.62 C:122 15.54 -10.92 C:160 20.39 -9.52 C:151 17.98 -9.52 C:107 17.98 -10.92 C:49 13.11 -10.92 C:78 14.34 -7.40 1 12 1 2 13 1 3 15 1 4 27 1 5 28 1 6 28 1 7 18 2 8 24 2 9 10 2 9 20 1 10 28 1 11 19 2 11 24 1 12 14 1 13 27 1 14 19 1 15 22 1 16 21 1 16 28 1 17 24 1 17 25 1 18 23 1 18 27 1 19 26 1 20 21 2 20 25 1 21 23 1 22 23 2 22 26 1 25 26 2', 'C23H28O5', 384.243, 'C', 'jcpk95_3135_43', 2606, '', '', '1', 1, NULL, NULL),
(10078, '', '6-(2-Bromo-2-methylbutanoyl)-5-methoxy-2,2-dimethyl-10-propyl-2H,8H-benzo[1,2-b:3,4-b&apos;]dipyran-8-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]2[cH:3][c:2](=O)o[c:9]3[c:8]([C:8001](=O)[C:8002]([CH3:8005])(Br)[CH2:8003][CH3:8004])[c:7](O[CH3:7001])[c:6]1[CH:6001]=[CH:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]1[c:10]23', 'CCCc2cc(=O)oc3c(C(=O)C(C)(Br)CC)c(OC)c1C=CC(C)(C)Oc1c23', '[CH3:14][CH2:23][CH2:38][c:157]2[cH:113][c:159](=O)o[c:151]3[c:116]([C:201](=O)[C:72]([CH3:28])(Br)[CH2:35][CH3:10])[c:155](O[CH3:63])[c:111]1[CH:116]=[CH:129][C:78]([CH3:28])([CH3:28])O[c:153]1[c:106]23', '29 31 C:103 18.54 -15.86 C:8004 17.33 -5.34 C:7001 12.49 -8.15 C:6004 12.71 -15.45 C:6005 14.69 -15.45 C:8005 16.80 -8.69 O 13.70 -7.46 O 19.74 -9.55 Br 17.52 -7.46 C:6001 12.49 -12.37 C:6002 12.49 -13.77 C:3 18.54 -11.65 C:102 18.54 -14.46 C:8003 16.12 -6.04 C:101 17.33 -13.77 O 12.49 -9.55 O 14.91 -13.77 O 17.33 -9.55 C:8001 14.91 -8.15 C:4 17.33 -12.37 C:6 13.70 -11.65 C:7 13.70 -10.25 C:5 14.91 -12.37 C:8 14.91 -9.55 C:2 18.54 -10.25 C:9 16.12 -10.25 C:10 16.12 -11.65 C:6003 13.70 -14.46 C:8002 16.12 -7.46 1 13 1 2 14 1 3 16 1 4 28 1 5 28 1 6 29 1 7 19 2 8 25 2 9 29 1 10 11 2 10 21 1 11 28 1 12 20 2 12 25 1 13 15 1 14 29 1 15 20 1 16 22 1 17 23 1 17 28 1 18 25 1 18 26 1 19 24 1 19 29 1 20 27 1 21 22 1 21 23 2 22 24 2 23 27 1 24 26 1 26 27 2', '29 31 C 18.54 -15.86 C 17.33 -5.34 C 12.49 -8.15 C 12.71 -15.45 C 14.69 -15.45 C 16.80 -8.69 O 13.70 -7.46 O 19.74 -9.55 Br 17.52 -7.46 C 12.49 -12.37 C 12.49 -13.77 C 18.54 -11.65 C 18.54 -14.46 C 16.12 -6.04 C 17.33 -13.77 O 12.49 -9.55 O 14.91 -13.77 O 17.33 -9.55 C 14.91 -8.15 C 17.33 -12.37 C 13.70 -11.65 C 13.70 -10.25 C 14.91 -12.37 C 14.91 -9.55 C 18.54 -10.25 C 16.12 -10.25 C 16.12 -11.65 C 13.70 -14.46 C 16.12 -7.46 1 13 1 2 14 1 3 16 1 4 28 1 5 28 1 6 29 1 7 19 2 8 25 2 9 29 1 10 11 2 10 21 1 11 28 1 12 20 2 12 25 1 13 15 1 14 29 1 15 20 1 16 22 1 17 23 1 17 28 1 18 25 1 18 26 1 19 24 1 19 29 1 20 27 1 21 22 1 21 23 2 22 24 2 23 27 1 24 26 1 26 27 2', '29 31 C:14 18.54 -15.86 C:10 17.33 -5.34 C:63 12.49 -8.15 C:28 12.71 -15.45 C:28 14.69 -15.45 C:28 16.80 -8.69 O 13.70 -7.46 O 19.74 -9.55 Br 17.52 -7.46 C:116 12.49 -12.37 C:129 12.49 -13.77 C:113 18.54 -11.65 C:23 18.54 -14.46 C:35 16.12 -6.04 C:38 17.33 -13.77 O 12.49 -9.55 O 14.91 -13.77 O 17.33 -9.55 C:201 14.91 -8.15 C:157 17.33 -12.37 C:111 13.70 -11.65 C:155 13.70 -10.25 C:153 14.91 -12.37 C:116 14.91 -9.55 C:159 18.54 -10.25 C:151 16.12 -10.25 C:106 16.12 -11.65 C:78 13.70 -14.46 C:72 16.12 -7.46 1 13 1 2 14 1 3 16 1 4 28 1 5 28 1 6 29 1 7 19 2 8 25 2 9 29 1 10 11 2 10 21 1 11 28 1 12 20 2 12 25 1 13 15 1 14 29 1 15 20 1 16 22 1 17 23 1 17 28 1 18 25 1 18 26 1 19 24 1 19 29 1 20 27 1 21 22 1 21 23 2 22 24 2 23 27 1 24 26 1 26 27 2', 'C23H27BrO5', 463.147, 'C', 'jcpk95_3135_47', 2606, '', '', '1', 1, NULL, NULL),
(10079, '', '6-(2-Bromo-2-methylbutanoyl);5-methoxy-8,8&apos;-dimethyl-4-propyl-2H,8H-benzo[1,2-b:3,4-b&apos;]dipyran-2-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]2[cH:3][c:2](=O)o[c:9]3[c:8]1[CH:8001]=[CH:8002][C:8003]([CH3:8005])([CH3:8004])O[c:7]1[c:6]([C:6001](=O)[C:6002]([CH3:6005])(Br)[CH2:6003][CH3:6004])[c:5](O[CH3:5001])[c:10]23', 'CCCc2cc(=O)oc3c1C=CC(C)(C)Oc1c(C(=O)C(C)(Br)CC)c(OC)c23', '[CH3:14][CH2:23][CH2:37][c:157]2[cH:112][c:160](=O)o[c:151]3[c:106]1[CH:115]=[CH:130][C:79]([CH3:28])([CH3:28])O[c:152]1[c:121]([C:202](=O)[C:72]([CH3:28])(Br)[CH2:35][CH3:10])[c:154](O[CH3:65])[c:107]23', '29 31 C:103 20.36 -15.13 C:6004 10.66 -10.93 C:5001 15.52 -13.75 C:8005 13.97 -6.05 C:8004 12.96 -7.75 C:6005 13.80 -9.72 O 14.31 -13.02 O 21.56 -8.80 Br 12.39 -9.72 C:8001 16.72 -7.40 C:8002 15.52 -6.70 C:3 20.36 -10.93 C:102 20.36 -13.75 C:6003 11.87 -11.63 C:101 19.16 -13.02 O 16.72 -13.02 O 14.31 -8.80 O 19.16 -8.80 C:6001 14.31 -11.63 C:4 19.16 -11.63 C:8 16.72 -8.80 C:7 15.52 -9.53 C:5 16.72 -11.63 C:6 15.52 -10.93 C:2 20.36 -9.53 C:9 17.95 -9.53 C:10 17.95 -10.93 C:8003 14.31 -7.40 C:6002 13.09 -10.93 1 13 1 2 14 1 3 16 1 4 28 1 5 28 1 6 29 1 7 19 2 8 25 2 9 29 1 10 11 2 10 21 1 11 28 1 12 20 2 12 25 1 13 15 1 14 29 1 15 20 1 16 23 1 17 22 1 17 28 1 18 25 1 18 26 1 19 24 1 19 29 1 20 27 1 21 22 2 21 26 1 22 24 1 23 24 2 23 27 1 26 27 2', '29 31 C 20.36 -15.13 C 10.66 -10.93 C 15.52 -13.75 C 13.97 -6.05 C 12.96 -7.75 C 13.80 -9.72 O 14.31 -13.02 O 21.56 -8.80 Br 12.39 -9.72 C 16.72 -7.40 C 15.52 -6.70 C 20.36 -10.93 C 20.36 -13.75 C 11.87 -11.63 C 19.16 -13.02 O 16.72 -13.02 O 14.31 -8.80 O 19.16 -8.80 C 14.31 -11.63 C 19.16 -11.63 C 16.72 -8.80 C 15.52 -9.53 C 16.72 -11.63 C 15.52 -10.93 C 20.36 -9.53 C 17.95 -9.53 C 17.95 -10.93 C 14.31 -7.40 C 13.09 -10.93 1 13 1 2 14 1 3 16 1 4 28 1 5 28 1 6 29 1 7 19 2 8 25 2 9 29 1 10 11 2 10 21 1 11 28 1 12 20 2 12 25 1 13 15 1 14 29 1 15 20 1 16 23 1 17 22 1 17 28 1 18 25 1 18 26 1 19 24 1 19 29 1 20 27 1 21 22 2 21 26 1 22 24 1 23 24 2 23 27 1 26 27 2', '29 31 C:14 20.36 -15.13 C:10 10.66 -10.93 C:65 15.52 -13.75 C:28 13.97 -6.05 C:28 12.96 -7.75 C:28 13.80 -9.72 O 14.31 -13.02 O 21.56 -8.80 Br 12.39 -9.72 C:115 16.72 -7.40 C:130 15.52 -6.70 C:112 20.36 -10.93 C:23 20.36 -13.75 C:35 11.87 -11.63 C:37 19.16 -13.02 O 16.72 -13.02 O 14.31 -8.80 O 19.16 -8.80 C:202 14.31 -11.63 C:157 19.16 -11.63 C:106 16.72 -8.80 C:152 15.52 -9.53 C:154 16.72 -11.63 C:121 15.52 -10.93 C:160 20.36 -9.53 C:151 17.95 -9.53 C:107 17.95 -10.93 C:79 14.31 -7.40 C:72 13.09 -10.93 1 13 1 2 14 1 3 16 1 4 28 1 5 28 1 6 29 1 7 19 2 8 25 2 9 29 1 10 11 2 10 21 1 11 28 1 12 20 2 12 25 1 13 15 1 14 29 1 15 20 1 16 23 1 17 22 1 17 28 1 18 25 1 18 26 1 19 24 1 19 29 1 20 27 1 21 22 2 21 26 1 22 24 1 23 24 2 23 27 1 26 27 2', 'C23H27BrO5', 463.147, 'C', 'jcpk95_3135_50', 2606, '', '', '1', 1, NULL, NULL),
(10080, '', '5-Hydroxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propyl-2H,8H-benzo[1,2b:3,4-b&apos;]dipyran-8-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:8004][CH:8003]=[C:8002]([CH3:8005])[C:8001](=O)[c:8]2[c:7](O)[c:6]1[CH:6001]=[CH:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]1[c:10]3[c:4]([CH2:101][CH2:102][CH3:103])[cH:3][c:2](=O)o[c:9]23', 'CC=C(C)C(=O)c2c(O)c1C=CC(C)(C)Oc1c3c(CCC)cc(=O)oc23', '[CH3:14][CH:135]=[C:139]([CH3:13])[C:201](=O)[c:106]2[c:160](O)[c:104]1[CH:116]=[CH:127][C:79]([CH3:28])([CH3:28])O[c:159]1[c:103]3[c:158]([CH2:39][CH2:23][CH3:14])[cH:111][c:159](=O)o[c:156]23', '27 29 C:8004 17.34 -5.34 C:103 18.55 -15.87 C:8005 17.34 -8.14 C:6004 12.72 -15.46 C:6005 14.70 -15.46 O 13.71 -7.42 O 19.75 -9.57 O 12.50 -9.57 C:8003 16.13 -6.04 C:6001 12.50 -12.39 C:6002 12.50 -13.78 C:3 18.55 -11.67 C:102 18.55 -14.47 C:101 17.34 -13.78 O 14.92 -13.78 O 17.34 -9.57 C:8002 16.13 -7.42 C:8001 14.92 -8.14 C:7 13.71 -10.27 C:4 17.34 -12.39 C:6 13.71 -11.67 C:5 14.92 -12.39 C:8 14.92 -9.57 C:2 18.55 -10.27 C:9 16.13 -10.27 C:10 16.13 -11.67 C:6003 13.71 -14.47 1 9 1 2 13 1 3 17 1 4 27 1 5 27 1 6 18 2 7 24 2 8 19 1 9 17 2 10 11 2 10 21 1 11 27 1 12 20 2 12 24 1 13 14 1 14 20 1 15 22 1 15 27 1 16 24 1 16 25 1 17 18 1 18 23 1 19 21 1 19 23 2 20 26 1 21 22 2 22 26 1 23 25 1 25 26 2', '27 29 C 17.34 -5.34 C 18.55 -15.87 C 17.34 -8.14 C 12.72 -15.46 C 14.70 -15.46 O 13.71 -7.42 O 19.75 -9.57 O 12.50 -9.57 C 16.13 -6.04 C 12.50 -12.39 C 12.50 -13.78 C 18.55 -11.67 C 18.55 -14.47 C 17.34 -13.78 O 14.92 -13.78 O 17.34 -9.57 C 16.13 -7.42 C 14.92 -8.14 C 13.71 -10.27 C 17.34 -12.39 C 13.71 -11.67 C 14.92 -12.39 C 14.92 -9.57 C 18.55 -10.27 C 16.13 -10.27 C 16.13 -11.67 C 13.71 -14.47 1 9 1 2 13 1 3 17 1 4 27 1 5 27 1 6 18 2 7 24 2 8 19 1 9 17 2 10 11 2 10 21 1 11 27 1 12 20 2 12 24 1 13 14 1 14 20 1 15 22 1 15 27 1 16 24 1 16 25 1 17 18 1 18 23 1 19 21 1 19 23 2 20 26 1 21 22 2 22 26 1 23 25 1 25 26 2', '27 29 C:14 17.34 -5.34 C:14 18.55 -15.87 C:13 17.34 -8.14 C:28 12.72 -15.46 C:28 14.70 -15.46 O 13.71 -7.42 O 19.75 -9.57 O 12.50 -9.57 C:135 16.13 -6.04 C:116 12.50 -12.39 C:127 12.50 -13.78 C:111 18.55 -11.67 C:23 18.55 -14.47 C:39 17.34 -13.78 O 14.92 -13.78 O 17.34 -9.57 C:139 16.13 -7.42 C:201 14.92 -8.14 C:160 13.71 -10.27 C:158 17.34 -12.39 C:104 13.71 -11.67 C:159 14.92 -12.39 C:106 14.92 -9.57 C:159 18.55 -10.27 C:156 16.13 -10.27 C:103 16.13 -11.67 C:79 13.71 -14.47 1 9 1 2 13 1 3 17 1 4 27 1 5 27 1 6 18 2 7 24 2 8 19 1 9 17 2 10 11 2 10 21 1 11 27 1 12 20 2 12 24 1 13 14 1 14 20 1 15 22 1 15 27 1 16 24 1 16 25 1 17 18 1 18 23 1 19 21 1 19 23 2 20 26 1 21 22 2 22 26 1 23 25 1 25 26 2', 'C22H24O5', 368.232, 'C', 'jcpk95_3135_53', 2606, '', '', '1', 1, NULL, NULL),
(10081, '', '5-Methoxy-8,8-dimethyl-6-[(E)-2-methylbut-2-enoyl]-4-propyl-2H,8H-benzo[1,2-b:3,4-b&apos;]dipyran-8-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:6004][CH:6003]=[C:6002]([CH3:6005])[C:6001](=O)[c:6]3[c:7]1O[C:8003]([CH3:8005])([CH3:8004])[CH:8002]=[CH:8001][c:8]1[c:9]2o[c:2](=O)[cH:3][c:4]([CH2:101][CH2:102][CH3:103])[c:10]2[c:5]3O[CH3:5001]', 'CC=C(C)C(=O)c3c1OC(C)(C)C=Cc1c2oc(=O)cc(CCC)c2c3OC', '[CH3:15][CH:143]=[C:140]([CH3:11])[C:195](=O)[c:120]3[c:153]1O[C:78]([CH3:28])([CH3:28])[CH:130]=[CH:115][c:106]1[c:151]2o[c:160](=O)[cH:112][c:157]([CH2:37][CH2:23][CH3:14])[c:107]2[c:155]3O[CH3:64]', '28 30 C:6004 10.70 -10.93 C:103 20.39 -15.09 C:5001 15.52 -13.71 C:6005 13.11 -9.54 C:8005 13.97 -6.05 C:8004 12.98 -7.76 O 14.33 -13.02 O 21.59 -8.81 C:6003 11.91 -11.63 C:8001 16.75 -7.40 C:8002 15.52 -6.70 C:3 20.39 -10.93 C:102 20.39 -13.71 C:101 19.18 -13.02 O 16.75 -13.02 O 14.33 -8.81 O 19.18 -8.81 C:6002 13.11 -10.93 C:6001 14.33 -11.63 C:4 19.18 -11.63 C:8 16.75 -8.81 C:7 15.52 -9.54 C:5 16.75 -11.63 C:6 15.52 -10.93 C:2 20.39 -9.54 C:9 17.97 -9.54 C:10 17.97 -10.93 C:8003 14.33 -7.40 1 9 1 2 13 1 3 15 1 4 18 1 5 28 1 6 28 1 7 19 2 8 25 2 9 18 2 10 11 2 10 21 1 11 28 1 12 20 2 12 25 1 13 14 1 14 20 1 15 23 1 16 22 1 16 28 1 17 25 1 17 26 1 18 19 1 19 24 1 20 27 1 21 22 2 21 26 1 22 24 1 23 24 2 23 27 1 26 27 2', '28 30 C 10.70 -10.93 C 20.39 -15.09 C 15.52 -13.71 C 13.11 -9.54 C 13.97 -6.05 C 12.98 -7.76 O 14.33 -13.02 O 21.59 -8.81 C 11.91 -11.63 C 16.75 -7.40 C 15.52 -6.70 C 20.39 -10.93 C 20.39 -13.71 C 19.18 -13.02 O 16.75 -13.02 O 14.33 -8.81 O 19.18 -8.81 C 13.11 -10.93 C 14.33 -11.63 C 19.18 -11.63 C 16.75 -8.81 C 15.52 -9.54 C 16.75 -11.63 C 15.52 -10.93 C 20.39 -9.54 C 17.97 -9.54 C 17.97 -10.93 C 14.33 -7.40 1 9 1 2 13 1 3 15 1 4 18 1 5 28 1 6 28 1 7 19 2 8 25 2 9 18 2 10 11 2 10 21 1 11 28 1 12 20 2 12 25 1 13 14 1 14 20 1 15 23 1 16 22 1 16 28 1 17 25 1 17 26 1 18 19 1 19 24 1 20 27 1 21 22 2 21 26 1 22 24 1 23 24 2 23 27 1 26 27 2', '28 30 C:15 10.70 -10.93 C:14 20.39 -15.09 C:64 15.52 -13.71 C:11 13.11 -9.54 C:28 13.97 -6.05 C:28 12.98 -7.76 O 14.33 -13.02 O 21.59 -8.81 C:143 11.91 -11.63 C:115 16.75 -7.40 C:130 15.52 -6.70 C:112 20.39 -10.93 C:23 20.39 -13.71 C:37 19.18 -13.02 O 16.75 -13.02 O 14.33 -8.81 O 19.18 -8.81 C:140 13.11 -10.93 C:195 14.33 -11.63 C:157 19.18 -11.63 C:106 16.75 -8.81 C:153 15.52 -9.54 C:155 16.75 -11.63 C:120 15.52 -10.93 C:160 20.39 -9.54 C:151 17.97 -9.54 C:107 17.97 -10.93 C:78 14.33 -7.40 1 9 1 2 13 1 3 15 1 4 18 1 5 28 1 6 28 1 7 19 2 8 25 2 9 18 2 10 11 2 10 21 1 11 28 1 12 20 2 12 25 1 13 14 1 14 20 1 15 23 1 16 22 1 16 28 1 17 25 1 17 26 1 18 19 1 19 24 1 20 27 1 21 22 2 21 26 1 22 24 1 23 24 2 23 27 1 26 27 2', 'C23H26O5', 382.243, 'C', 'jcpk95_3135_55', 2606, '', '', '1', 1, NULL, NULL),
(10082, '', '5-Hydroxy-8,8-dimethyl-6-[(E)-2-methylbut-2-enoyl]-4-propyl-2H,8H-benzo[1,2-b:3,4-b&apos;]dipyran-2-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:6004][CH:6003]=[C:6002]([CH3:6005])[C:6001](=O)[c:6]3[c:5](O)[c:10]1[c:4]([CH2:101][CH2:102][CH3:103])[cH:3][c:2](=O)o[c:9]1[c:8]2[CH:8001]=[CH:8002][C:8003]([CH3:8004])([CH3:8005])O[c:7]23', 'CC=C(C)C(=O)c3c(O)c1c(CCC)cc(=O)oc1c2C=CC(C)(C)Oc23', '[CH3:14][CH:131]=[C:140]([CH3:13])[C:203](=O)[c:107]3[c:162](O)[c:103]1[c:159]([CH2:38][CH2:23][CH3:14])[cH:110][c:160](=O)o[c:154]1[c:102]2[CH:115]=[CH:127][C:79]([CH3:28])([CH3:28])O[c:156]23', '27 29 C:6004 10.69 -10.92 C:103 20.39 -15.09 C:6005 13.11 -9.53 C:8004 12.98 -7.76 C:8005 13.97 -6.05 O 14.33 -13.02 O 21.59 -8.81 O 16.75 -13.02 C:6003 11.90 -11.62 C:8001 16.75 -7.40 C:8002 15.52 -6.70 C:3 20.39 -10.92 C:102 20.39 -13.71 C:101 19.18 -13.02 O 14.33 -8.81 O 19.18 -8.81 C:6002 13.11 -10.92 C:6001 14.33 -11.62 C:4 19.18 -11.62 C:5 16.75 -11.62 C:8 16.75 -8.81 C:7 15.52 -9.53 C:6 15.52 -10.92 C:2 20.39 -9.53 C:9 17.97 -9.53 C:10 17.97 -10.92 C:8003 14.33 -7.40 1 9 1 2 13 1 3 17 1 4 27 1 5 27 1 6 18 2 7 24 2 8 20 1 9 17 2 10 11 2 10 21 1 11 27 1 12 19 2 12 24 1 13 14 1 14 19 1 15 22 1 15 27 1 16 24 1 16 25 1 17 18 1 18 23 1 19 26 1 20 23 2 20 26 1 21 22 2 21 25 1 22 23 1 25 26 2', '27 29 C 10.69 -10.92 C 20.39 -15.09 C 13.11 -9.53 C 12.98 -7.76 C 13.97 -6.05 O 14.33 -13.02 O 21.59 -8.81 O 16.75 -13.02 C 11.90 -11.62 C 16.75 -7.40 C 15.52 -6.70 C 20.39 -10.92 C 20.39 -13.71 C 19.18 -13.02 O 14.33 -8.81 O 19.18 -8.81 C 13.11 -10.92 C 14.33 -11.62 C 19.18 -11.62 C 16.75 -11.62 C 16.75 -8.81 C 15.52 -9.53 C 15.52 -10.92 C 20.39 -9.53 C 17.97 -9.53 C 17.97 -10.92 C 14.33 -7.40 1 9 1 2 13 1 3 17 1 4 27 1 5 27 1 6 18 2 7 24 2 8 20 1 9 17 2 10 11 2 10 21 1 11 27 1 12 19 2 12 24 1 13 14 1 14 19 1 15 22 1 15 27 1 16 24 1 16 25 1 17 18 1 18 23 1 19 26 1 20 23 2 20 26 1 21 22 2 21 25 1 22 23 1 25 26 2', '27 29 C:14 10.69 -10.92 C:14 20.39 -15.09 C:13 13.11 -9.53 C:28 12.98 -7.76 C:28 13.97 -6.05 O 14.33 -13.02 O 21.59 -8.81 O 16.75 -13.02 C:131 11.90 -11.62 C:115 16.75 -7.40 C:127 15.52 -6.70 C:110 20.39 -10.92 C:23 20.39 -13.71 C:38 19.18 -13.02 O 14.33 -8.81 O 19.18 -8.81 C:140 13.11 -10.92 C:203 14.33 -11.62 C:159 19.18 -11.62 C:162 16.75 -11.62 C:102 16.75 -8.81 C:156 15.52 -9.53 C:107 15.52 -10.92 C:160 20.39 -9.53 C:154 17.97 -9.53 C:103 17.97 -10.92 C:79 14.33 -7.40 1 9 1 2 13 1 3 17 1 4 27 1 5 27 1 6 18 2 7 24 2 8 20 1 9 17 2 10 11 2 10 21 1 11 27 1 12 19 2 12 24 1 13 14 1 14 19 1 15 22 1 15 27 1 16 24 1 16 25 1 17 18 1 18 23 1 19 26 1 20 23 2 20 26 1 21 22 2 21 25 1 22 23 1 25 26 2', 'C22H24O5', 368.232, 'C', 'jcpk95_3135_57', 2606, '', '', '1', 1, NULL, NULL),
(10083, '', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]2[cH:3][c:2](=O)o[c:9]3[c:8]([C:8001](=O)[CH:8002]([CH3:8005])[CH2:8003][CH3:8004])[c:7](O[CH3:7001])[c:6]1[CH2:6001][CH2:6002][C:6003]([CH3:6005])([CH3:6004])O[c:5]1[c:10]23', 'CCCc2cc(=O)oc3c(C(=O)C(C)CC)c(OC)c1CCC(C)(C)Oc1c23', '[CH3:14][CH2:23][CH2:39][c:158]2[cH:113][c:160](=O)o[c:151]3[c:117]([C:206](=O)[CH:49]([CH3:15])[CH2:25][CH3:12])[c:158](O[CH3:62])[c:111]1[CH2:17][CH2:31][C:76]([CH3:27])([CH3:27])O[c:154]1[c:106]23', '28 30 C:103 18.54 -15.86 C:8004 17.33 -5.34 C:7001 12.49 -8.15 C:8005 17.33 -8.15 C:6005 14.69 -15.45 C:6004 12.71 -15.45 O 13.70 -7.43 O 19.74 -9.55 C:3 18.54 -11.65 C:102 18.54 -14.46 C:8003 16.12 -6.04 C:101 17.33 -13.77 C:6001 12.49 -12.37 C:6002 12.49 -13.77 O 12.49 -9.55 O 14.91 -13.77 O 17.33 -9.55 C:8001 14.91 -8.15 C:4 17.33 -12.37 C:6 13.70 -11.65 C:7 13.70 -10.25 C:5 14.91 -12.37 C:8 14.91 -9.55 C:2 18.54 -10.25 C:9 16.12 -10.25 C:10 16.12 -11.65 C:8002 16.12 -7.43 C:6003 13.70 -14.46 1 10 1 2 11 1 3 15 1 4 27 1 5 28 1 6 28 1 7 18 2 8 24 2 9 19 2 9 24 1 10 12 1 11 27 1 12 19 1 13 14 1 13 20 1 14 28 1 15 21 1 16 22 1 16 28 1 17 24 1 17 25 1 18 23 1 18 27 1 19 26 1 20 21 1 20 22 2 21 23 2 22 26 1 23 25 1 25 26 2', '28 30 C 18.54 -15.86 C 17.33 -5.34 C 12.49 -8.15 C 17.33 -8.15 C 14.69 -15.45 C 12.71 -15.45 O 13.70 -7.43 O 19.74 -9.55 C 18.54 -11.65 C 18.54 -14.46 C 16.12 -6.04 C 17.33 -13.77 C 12.49 -12.37 C 12.49 -13.77 O 12.49 -9.55 O 14.91 -13.77 O 17.33 -9.55 C 14.91 -8.15 C 17.33 -12.37 C 13.70 -11.65 C 13.70 -10.25 C 14.91 -12.37 C 14.91 -9.55 C 18.54 -10.25 C 16.12 -10.25 C 16.12 -11.65 C 16.12 -7.43 C 13.70 -14.46 1 10 1 2 11 1 3 15 1 4 27 1 5 28 1 6 28 1 7 18 2 8 24 2 9 19 2 9 24 1 10 12 1 11 27 1 12 19 1 13 14 1 13 20 1 14 28 1 15 21 1 16 22 1 16 28 1 17 24 1 17 25 1 18 23 1 18 27 1 19 26 1 20 21 1 20 22 2 21 23 2 22 26 1 23 25 1 25 26 2', '28 30 C:14 18.54 -15.86 C:12 17.33 -5.34 C:62 12.49 -8.15 C:15 17.33 -8.15 C:27 14.69 -15.45 C:27 12.71 -15.45 O 13.70 -7.43 O 19.74 -9.55 C:113 18.54 -11.65 C:23 18.54 -14.46 C:25 16.12 -6.04 C:39 17.33 -13.77 C:17 12.49 -12.37 C:31 12.49 -13.77 O 12.49 -9.55 O 14.91 -13.77 O 17.33 -9.55 C:206 14.91 -8.15 C:158 17.33 -12.37 C:111 13.70 -11.65 C:158 13.70 -10.25 C:154 14.91 -12.37 C:117 14.91 -9.55 C:160 18.54 -10.25 C:151 16.12 -10.25 C:106 16.12 -11.65 C:49 16.12 -7.43 C:76 13.70 -14.46 1 10 1 2 11 1 3 15 1 4 27 1 5 28 1 6 28 1 7 18 2 8 24 2 9 19 2 9 24 1 10 12 1 11 27 1 12 19 1 13 14 1 13 20 1 14 28 1 15 21 1 16 22 1 16 28 1 17 24 1 17 25 1 18 23 1 18 27 1 19 26 1 20 21 1 20 22 2 21 23 2 22 26 1 23 25 1 25 26 2', 'C23H30O5', 386.243, 'C', 'jcpk95_3135_67', 2606, '', '', '1', 1, NULL, NULL),
(10084, '', '6-(2-methylbutanoyl)-3,4-dihydro-5-methoxy-2,2-dimethyl-1O-propyl-2H,8H-benzo[1,2-b:3,4-b&apos;]dipyran-8-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]2[cH:3][c:2](=O)o[c:9]3[c:8]([C:8001](=O)[C:8002]([CH3:8005])(Br)[CH2:8003][CH3:8004])[c:7](O[CH3:7001])[c:6]1[CH2:6001][CH2:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]1[c:10]23', 'CCCc2cc(=O)oc3c(C(=O)C(C)(Br)CC)c(OC)c1CCC(C)(C)Oc1c23', '[CH3:14][CH2:23][CH2:39][c:158]2[cH:113][c:159](=O)o[c:150]3[c:115]([C:202](=O)[C:72]([CH3:28])(Br)[CH2:35][CH3:10])[c:157](O[CH3:62])[c:111]1[CH2:17][CH2:31][C:76]([CH3:27])([CH3:27])O[c:154]1[c:106]23', '29 31 C:103 18.54 -15.86 C:8004 17.33 -5.34 C:7001 12.49 -8.15 C:6004 12.71 -15.45 C:6005 14.69 -15.45 C:8005 16.84 -8.63 O 13.70 -7.43 O 19.74 -9.55 Br 17.52 -7.43 C:3 18.54 -11.65 C:102 18.54 -14.46 C:8003 16.12 -6.04 C:101 17.33 -13.77 C:6001 12.49 -12.37 C:6002 12.49 -13.77 O 12.49 -9.55 O 14.91 -13.77 O 17.33 -9.55 C:8001 14.91 -8.15 C:4 17.33 -12.37 C:6 13.70 -11.65 C:7 13.70 -10.25 C:5 14.91 -12.37 C:8 14.91 -9.55 C:2 18.54 -10.25 C:9 16.12 -10.25 C:10 16.12 -11.65 C:6003 13.70 -14.46 C:8002 16.12 -7.43 1 11 1 2 12 1 3 16 1 4 28 1 5 28 1 6 29 1 7 19 2 8 25 2 9 29 1 10 20 2 10 25 1 11 13 1 12 29 1 13 20 1 14 15 1 14 21 1 15 28 1 16 22 1 17 23 1 17 28 1 18 25 1 18 26 1 19 24 1 19 29 1 20 27 1 21 22 1 21 23 2 22 24 2 23 27 1 24 26 1 26 27 2', '29 31 C 18.54 -15.86 C 17.33 -5.34 C 12.49 -8.15 C 12.71 -15.45 C 14.69 -15.45 C 16.84 -8.63 O 13.70 -7.43 O 19.74 -9.55 Br 17.52 -7.43 C 18.54 -11.65 C 18.54 -14.46 C 16.12 -6.04 C 17.33 -13.77 C 12.49 -12.37 C 12.49 -13.77 O 12.49 -9.55 O 14.91 -13.77 O 17.33 -9.55 C 14.91 -8.15 C 17.33 -12.37 C 13.70 -11.65 C 13.70 -10.25 C 14.91 -12.37 C 14.91 -9.55 C 18.54 -10.25 C 16.12 -10.25 C 16.12 -11.65 C 13.70 -14.46 C 16.12 -7.43 1 11 1 2 12 1 3 16 1 4 28 1 5 28 1 6 29 1 7 19 2 8 25 2 9 29 1 10 20 2 10 25 1 11 13 1 12 29 1 13 20 1 14 15 1 14 21 1 15 28 1 16 22 1 17 23 1 17 28 1 18 25 1 18 26 1 19 24 1 19 29 1 20 27 1 21 22 1 21 23 2 22 24 2 23 27 1 24 26 1 26 27 2', '29 31 C:14 18.54 -15.86 C:10 17.33 -5.34 C:62 12.49 -8.15 C:27 12.71 -15.45 C:27 14.69 -15.45 C:28 16.84 -8.63 O 13.70 -7.43 O 19.74 -9.55 Br 17.52 -7.43 C:113 18.54 -11.65 C:23 18.54 -14.46 C:35 16.12 -6.04 C:39 17.33 -13.77 C:17 12.49 -12.37 C:31 12.49 -13.77 O 12.49 -9.55 O 14.91 -13.77 O 17.33 -9.55 C:202 14.91 -8.15 C:158 17.33 -12.37 C:111 13.70 -11.65 C:157 13.70 -10.25 C:154 14.91 -12.37 C:115 14.91 -9.55 C:159 18.54 -10.25 C:150 16.12 -10.25 C:106 16.12 -11.65 C:76 13.70 -14.46 C:72 16.12 -7.43 1 11 1 2 12 1 3 16 1 4 28 1 5 28 1 6 29 1 7 19 2 8 25 2 9 29 1 10 20 2 10 25 1 11 13 1 12 29 1 13 20 1 14 15 1 14 21 1 15 28 1 16 22 1 17 23 1 17 28 1 18 25 1 18 26 1 19 24 1 19 29 1 20 27 1 21 22 1 21 23 2 22 24 2 23 27 1 24 26 1 26 27 2', 'C23H29BrO5', 465.147, 'C', 'jcpk95_3135_68', 2606, '', '', '1', 1, NULL, NULL),
(10085, '', '9-Bromo-6-(2-bromo-2-methylbutanoyl)-5-methoxy-2,2-dimethyl-10-propyl-3,4-dihydro-2H,8H-benzo[1,2-b:3,4-b&apos;]dipyran-8-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]2[c:3](Br)[c:2](=O)o[c:9]3[c:8]([C:8001](=O)[C:8002]([CH3:8005])(Br)[CH2:8003][CH3:8004])[c:7](O[CH3:7001])[c:6]1[CH2:6001][CH2:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]1[c:10]23', 'CCCc2c(Br)c(=O)oc3c(C(=O)C(C)(Br)CC)c(OC)c1CCC(C)(C)Oc1c23', '[CH3:14][CH2:22][CH2:38][c:156]2[c:111](Br)[c:156](=O)o[c:149]3[c:115]([C:202](=O)[C:72]([CH3:28])(Br)[CH2:35][CH3:10])[c:157](O[CH3:62])[c:111]1[CH2:17][CH2:31][C:77]([CH3:27])([CH3:27])O[c:153]1[c:106]23', '30 32 C:103 18.53 -15.85 C:8004 17.32 -5.34 C:7001 12.48 -8.15 C:6004 12.70 -15.44 C:6005 14.68 -15.44 C:8005 16.83 -8.63 O 13.69 -7.43 O 19.75 -9.55 Br 19.75 -12.36 Br 17.51 -7.43 C:102 18.53 -14.45 C:8003 16.11 -6.04 C:101 17.32 -13.76 C:6001 12.48 -12.36 C:6002 12.48 -13.76 O 12.48 -9.55 O 14.90 -13.76 O 17.32 -9.55 C:8001 14.90 -8.15 C:3 18.53 -11.64 C:6 13.69 -11.64 C:4 17.32 -12.36 C:7 13.69 -10.25 C:5 14.90 -12.36 C:8 14.90 -9.55 C:2 18.53 -10.25 C:9 16.11 -10.25 C:10 16.11 -11.64 C:6003 13.69 -14.45 C:8002 16.11 -7.43 1 11 1 2 12 1 3 16 1 4 29 1 5 29 1 6 30 1 7 19 2 8 26 2 9 20 1 10 30 1 11 13 1 12 30 1 13 22 1 14 15 1 14 21 1 15 29 1 16 23 1 17 24 1 17 29 1 18 26 1 18 27 1 19 25 1 19 30 1 20 22 2 20 26 1 21 23 1 21 24 2 22 28 1 23 25 2 24 28 1 25 27 1 27 28 2', '30 32 C 18.53 -15.85 C 17.32 -5.34 C 12.48 -8.15 C 12.70 -15.44 C 14.68 -15.44 C 16.83 -8.63 O 13.69 -7.43 O 19.75 -9.55 Br 19.75 -12.36 Br 17.51 -7.43 C 18.53 -14.45 C 16.11 -6.04 C 17.32 -13.76 C 12.48 -12.36 C 12.48 -13.76 O 12.48 -9.55 O 14.90 -13.76 O 17.32 -9.55 C 14.90 -8.15 C 18.53 -11.64 C 13.69 -11.64 C 17.32 -12.36 C 13.69 -10.25 C 14.90 -12.36 C 14.90 -9.55 C 18.53 -10.25 C 16.11 -10.25 C 16.11 -11.64 C 13.69 -14.45 C 16.11 -7.43 1 11 1 2 12 1 3 16 1 4 29 1 5 29 1 6 30 1 7 19 2 8 26 2 9 20 1 10 30 1 11 13 1 12 30 1 13 22 1 14 15 1 14 21 1 15 29 1 16 23 1 17 24 1 17 29 1 18 26 1 18 27 1 19 25 1 19 30 1 20 22 2 20 26 1 21 23 1 21 24 2 22 28 1 23 25 2 24 28 1 25 27 1 27 28 2', '30 32 C:14 18.53 -15.85 C:10 17.32 -5.34 C:62 12.48 -8.15 C:27 12.70 -15.44 C:27 14.68 -15.44 C:28 16.83 -8.63 O 13.69 -7.43 O 19.75 -9.55 Br 19.75 -12.36 Br 17.51 -7.43 C:22 18.53 -14.45 C:35 16.11 -6.04 C:38 17.32 -13.76 C:17 12.48 -12.36 C:31 12.48 -13.76 O 12.48 -9.55 O 14.90 -13.76 O 17.32 -9.55 C:202 14.90 -8.15 C:111 18.53 -11.64 C:111 13.69 -11.64 C:156 17.32 -12.36 C:157 13.69 -10.25 C:153 14.90 -12.36 C:115 14.90 -9.55 C:156 18.53 -10.25 C:149 16.11 -10.25 C:106 16.11 -11.64 C:77 13.69 -14.45 C:72 16.11 -7.43 1 11 1 2 12 1 3 16 1 4 29 1 5 29 1 6 30 1 7 19 2 8 26 2 9 20 1 10 30 1 11 13 1 12 30 1 13 22 1 14 15 1 14 21 1 15 29 1 16 23 1 17 24 1 17 29 1 18 26 1 18 27 1 19 25 1 19 30 1 20 22 2 20 26 1 21 23 1 21 24 2 22 28 1 23 25 2 24 28 1 25 27 1 27 28 2', 'C23H28Br2O5', 544.051, 'C', 'jcpk95_3135_69', 2606, '', '', '1', 1, NULL, NULL);
