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
(13101, '5,8-Epoxycembranolide', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:17]=[C:15]1[C:16](=O)O[C@:4]3([CH3:18])[CH2:3][CH2:2][C@H:1]1[CH2:14][C@@H:13]2O[C@:12]2([CH3:20])[CH2:11][CH2:10][C@H:9](O[C:9001]([CH3:9002])=O)[C@@:8]4([CH3:19])[CH2:7][CH2:6][C@@H:5]3O4', 'C=C1C(=O)O[C@]3(C)CC[C@H]1C[C@@H]2O[C@]2(C)CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]3O4', '[CH2:124]=[C:144]1[C:170](=O)O[C@:88]3([CH3:16])[CH2:34][CH2:34][C@H:36]1[CH2:27][C@@H:61]2O[C@:60]2([CH3:17])[CH2:34][CH2:27][C@H:78](O[C:171]([CH3:21])=O)[C@@:86]4([CH3:29])[CH2:35][CH2:30][C@@H:83]3O4', '28 31 C:17 22.21 -9.11 C:9002 10.01 -12.48 C:18 16.57 -8.14 C:19 12.77 -10.99 C:20 17.54 -14.14 O 11.54 -10.61 O 20.38 -7.03 C:2 19.67 -9.91 C:10 14.84 -13.19 C:6 14.84 -8.89 C:3 18.35 -10.19 C:11 15.94 -12.33 C:7 13.69 -9.72 C:14 19.58 -12.22 O 12.39 -12.88 O 18.47 -8.14 O 15.47 -10.99 O 17.00 -11.43 C:9001 11.31 -11.99 C:15 20.86 -9.48 C:16 19.86 -8.33 C:1 20.38 -10.99 C:9 13.69 -12.39 C:5 15.94 -9.72 C:13 18.25 -11.99 C:4 17.24 -9.28 C:8 14.11 -10.99 C:12 17.24 -12.78 1 20 2 2 19 1 26 3 -1 27 4 -2 28 5 -2 6 19 2 7 21 2 8 11 1 8 22 1 9 12 1 9 23 1 10 13 1 10 24 1 11 26 1 12 28 1 13 27 1 14 22 1 14 25 1 15 19 1 23 15 -2 16 21 1 26 16 -2 24 17 -1 17 27 1 25 18 -1 18 28 1 20 21 1 22 20 -2 23 27 1 24 26 1 25 28 1', '28 31 C 22.21 -9.11 C 10.01 -12.48 C 16.57 -8.14 C 12.77 -10.99 C 17.54 -14.14 O 11.54 -10.61 O 20.38 -7.03 C 19.67 -9.91 C 14.84 -13.19 C 14.84 -8.89 C 18.35 -10.19 C 15.94 -12.33 C 13.69 -9.72 C 19.58 -12.22 O 12.39 -12.88 O 18.47 -8.14 O 15.47 -10.99 O 17.00 -11.43 C 11.31 -11.99 C 20.86 -9.48 C 19.86 -8.33 C 20.38 -10.99 C 13.69 -12.39 C 15.94 -9.72 C 18.25 -11.99 C 17.24 -9.28 C 14.11 -10.99 C 17.24 -12.78 1 20 2 2 19 1 26 3 -1 27 4 -2 28 5 -2 6 19 2 7 21 2 8 11 1 8 22 1 9 12 1 9 23 1 10 13 1 10 24 1 11 26 1 12 28 1 13 27 1 14 22 1 14 25 1 15 19 1 23 15 -2 16 21 1 26 16 -2 24 17 -1 17 27 1 25 18 -1 18 28 1 20 21 1 22 20 -2 23 27 1 24 26 1 25 28 1', '28 31 C:124 22.21 -9.11 C:21 10.01 -12.48 C:16 16.57 -8.14 C:29 12.77 -10.99 C:17 17.54 -14.14 O 11.54 -10.61 O 20.38 -7.03 C:34 19.67 -9.91 C:27 14.84 -13.19 C:30 14.84 -8.89 C:34 18.35 -10.19 C:34 15.94 -12.33 C:35 13.69 -9.72 C:27 19.58 -12.22 O 12.39 -12.88 O 18.47 -8.14 O 15.47 -10.99 O 17.00 -11.43 C:171 11.31 -11.99 C:144 20.86 -9.48 C:170 19.86 -8.33 C:36 20.38 -10.99 C:78 13.69 -12.39 C:83 15.94 -9.72 C:61 18.25 -11.99 C:88 17.24 -9.28 C:86 14.11 -10.99 C:60 17.24 -12.78 1 20 2 2 19 1 26 3 -1 27 4 -2 28 5 -2 6 19 2 7 21 2 8 11 1 8 22 1 9 12 1 9 23 1 10 13 1 10 24 1 11 26 1 12 28 1 13 27 1 14 22 1 14 25 1 15 19 1 23 15 -2 16 21 1 26 16 -2 24 17 -1 17 27 1 25 18 -1 18 28 1 20 21 1 22 20 -2 23 27 1 24 26 1 25 28 1', 'C22H32O6', 392.232, 'C', 'np97_9_6', 3381, '', '', '1', 1, NULL, NULL),
(13102, 'Rubanone', '3,5-Dimethoxyl-17-hydroxyl-4,11,19-triketo-[7,0]meta-cyclophane', 'Aromatics', 'Biphenyl-cyclophanes', 'Diarylheptanoids', '[CH3:5001]O[c:5]2[c:6]3[CH2:7][CH2:8][CH2:9][CH2:10][C:11](=O)[CH2:12][CH2:13][c:14]1[cH:15][cH:16][c:17](O)[c:1]([cH:18]1)[c:2]([c:3](O[CH3:3001])[c:4]2=O)[c:19]3=O', 'COc2c3CCCCC(=O)CCc1ccc(O)c(c1)c(c(OC)c2=O)c3=O', '[CH3:61]O[c:144]2[c:146]3[CH2:26][CH2:27][CH2:21][CH2:42][C:213](=O)[CH2:44][CH2:33][c:133]1[cH:131][cH:118][c:152](O)[c:121]([cH:130]1)[c:140]([c:145](O[CH3:61])[c:184]2=O)[c:184]3=O', '27 29 C:5001 14.55 -6.08 C:3001 12.11 -10.25 O 18.13 -12.30 O 18.13 -10.95 O 13.33 -8.17 O 13.33 -12.30 C:15 15.74 -15.07 C:16 14.55 -14.40 C:18 16.93 -13.01 C:9 19.32 -10.25 C:8 19.32 -8.86 C:10 20.15 -11.57 C:12 19.32 -14.40 C:13 18.13 -15.07 C:7 18.13 -8.17 O 15.74 -6.78 O 13.33 -10.95 C:11 19.32 -13.01 C:14 16.93 -14.40 C:17 14.55 -13.01 C:1 15.74 -12.30 C:6 16.93 -8.86 C:5 15.74 -8.17 C:3 14.55 -10.25 C:2 15.74 -10.95 C:19 16.93 -10.25 C:4 14.55 -8.86 1 16 1 2 17 1 3 18 2 4 26 2 5 27 2 6 20 1 7 8 1 7 19 2 8 20 2 9 19 1 9 21 2 10 11 1 10 12 1 11 15 1 12 18 1 13 14 1 13 18 1 14 19 1 15 22 1 16 23 1 17 24 1 20 21 1 21 25 1 22 23 2 22 26 1 23 27 1 24 25 2 24 27 1 25 26 1', '27 29 C 14.55 -6.08 C 12.11 -10.25 O 18.13 -12.30 O 18.13 -10.95 O 13.33 -8.17 O 13.33 -12.30 C 15.74 -15.07 C 14.55 -14.40 C 16.93 -13.01 C 19.32 -10.25 C 19.32 -8.86 C 20.15 -11.57 C 19.32 -14.40 C 18.13 -15.07 C 18.13 -8.17 O 15.74 -6.78 O 13.33 -10.95 C 19.32 -13.01 C 16.93 -14.40 C 14.55 -13.01 C 15.74 -12.30 C 16.93 -8.86 C 15.74 -8.17 C 14.55 -10.25 C 15.74 -10.95 C 16.93 -10.25 C 14.55 -8.86 1 16 1 2 17 1 3 18 2 4 26 2 5 27 2 6 20 1 7 8 1 7 19 2 8 20 2 9 19 1 9 21 2 10 11 1 10 12 1 11 15 1 12 18 1 13 14 1 13 18 1 14 19 1 15 22 1 16 23 1 17 24 1 20 21 1 21 25 1 22 23 2 22 26 1 23 27 1 24 25 2 24 27 1 25 26 1', '27 29 C:61 14.55 -6.08 C:61 12.11 -10.25 O 18.13 -12.30 O 18.13 -10.95 O 13.33 -8.17 O 13.33 -12.30 C:131 15.74 -15.07 C:118 14.55 -14.40 C:130 16.93 -13.01 C:21 19.32 -10.25 C:27 19.32 -8.86 C:42 20.15 -11.57 C:44 19.32 -14.40 C:33 18.13 -15.07 C:26 18.13 -8.17 O 15.74 -6.78 O 13.33 -10.95 C:213 19.32 -13.01 C:133 16.93 -14.40 C:152 14.55 -13.01 C:121 15.74 -12.30 C:146 16.93 -8.86 C:144 15.74 -8.17 C:145 14.55 -10.25 C:140 15.74 -10.95 C:184 16.93 -10.25 C:184 14.55 -8.86 1 16 1 2 17 1 3 18 2 4 26 2 5 27 2 6 20 1 7 8 1 7 19 2 8 20 2 9 19 1 9 21 2 10 11 1 10 12 1 11 15 1 12 18 1 13 14 1 13 18 1 14 19 1 15 22 1 16 23 1 17 24 1 20 21 1 21 25 1 22 23 2 22 26 1 23 27 1 24 25 2 24 27 1 25 26 1', 'C21H22O6', 370.221, 'C', 'ccl08_547_1', 3382, '', '', '1', 1, NULL, NULL),
(13103, 'Myricanol 11-O-b-d-glucopyranoside', '', 'Aromatics', 'Biphenyl-cyclophanes', 'Diarylheptanoids', '[CH3:4001]O[c:4]4[c:5](O)[c:6]3[cH:19][c:2]([c:1]1[cH:18][c:14]([cH:15][cH:16][c:17]1O)[CH2:13][CH2:12][C@H:11](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:10][CH2:9][CH2:8][CH2:7]3)[c:3]4O[CH3:3001]', 'COc4c(O)c3cc(c1cc(ccc1O)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCCC3)c4OC', '[CH3:61]O[c:141]4[c:151](O)[c:124]3[cH:131][c:123]([c:127]1[cH:135][c:132]([cH:130][cH:117][c:153]1O)[CH2:28][CH2:28][C@H:77](O[C@@H:103]2O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:77](O)[C@H:75]2O)[CH2:37][CH2:23][CH2:26][CH2:27]3)[c:149]4O[CH3:61]', '37 40 C:4001 11.87 -4.34 C:3001 10.66 -7.79 O 15.57 -14.71 O 11.87 -9.84 O 14.27 -4.34 O 21.65 -15.41 O 19.17 -16.80 O 21.65 -12.60 C:15 14.27 -12.60 C:16 13.09 -11.93 C:18 15.45 -10.54 C:19 15.45 -7.79 C:8 17.84 -6.42 C:9 17.84 -7.79 C:106 16.79 -15.41 C:7 16.65 -5.74 C:13 16.65 -12.60 C:10 18.67 -9.11 C:12 17.84 -11.93 O 11.87 -5.74 O 11.87 -8.49 O 19.17 -11.23 O 18.00 -13.29 C:14 15.45 -11.93 C:17 13.09 -10.54 C:6 15.45 -6.42 C:5 14.27 -5.74 C:1 14.27 -9.84 C:2 14.27 -8.49 C:4 13.09 -6.42 C:3 13.09 -7.79 C:11 17.84 -10.54 C:103 20.43 -14.71 C:104 19.17 -15.41 C:102 20.43 -13.29 C:105 18.00 -14.71 C:101 19.17 -12.60 1 20 1 2 21 1 3 15 1 4 25 1 5 27 1 33 6 -1 34 7 -2 35 8 -2 9 10 1 9 24 2 10 25 2 11 24 1 11 28 2 12 26 2 12 29 1 13 14 1 13 16 1 14 18 1 36 15 -1 16 26 1 17 19 1 17 24 1 18 32 1 19 32 1 20 30 1 21 31 1 32 22 -1 37 22 -1 23 36 1 23 37 1 25 28 1 26 27 1 27 30 2 28 29 1 29 31 2 30 31 1 33 34 1 33 35 1 34 36 1 35 37 1', '37 40 C 11.87 -4.34 C 10.66 -7.79 O 15.57 -14.71 O 11.87 -9.84 O 14.27 -4.34 O 21.65 -15.41 O 19.17 -16.80 O 21.65 -12.60 C 14.27 -12.60 C 13.09 -11.93 C 15.45 -10.54 C 15.45 -7.79 C 17.84 -6.42 C 17.84 -7.79 C 16.79 -15.41 C 16.65 -5.74 C 16.65 -12.60 C 18.67 -9.11 C 17.84 -11.93 O 11.87 -5.74 O 11.87 -8.49 O 19.17 -11.23 O 18.00 -13.29 C 15.45 -11.93 C 13.09 -10.54 C 15.45 -6.42 C 14.27 -5.74 C 14.27 -9.84 C 14.27 -8.49 C 13.09 -6.42 C 13.09 -7.79 C 17.84 -10.54 C 20.43 -14.71 C 19.17 -15.41 C 20.43 -13.29 C 18.00 -14.71 C 19.17 -12.60 1 20 1 2 21 1 3 15 1 4 25 1 5 27 1 33 6 -1 34 7 -2 35 8 -2 9 10 1 9 24 2 10 25 2 11 24 1 11 28 2 12 26 2 12 29 1 13 14 1 13 16 1 14 18 1 36 15 -1 16 26 1 17 19 1 17 24 1 18 32 1 19 32 1 20 30 1 21 31 1 32 22 -1 37 22 -1 23 36 1 23 37 1 25 28 1 26 27 1 27 30 2 28 29 1 29 31 2 30 31 1 33 34 1 33 35 1 34 36 1 35 37 1', '37 40 C:61 11.87 -4.34 C:61 10.66 -7.79 O 15.57 -14.71 O 11.87 -9.84 O 14.27 -4.34 O 21.65 -15.41 O 19.17 -16.80 O 21.65 -12.60 C:130 14.27 -12.60 C:117 13.09 -11.93 C:135 15.45 -10.54 C:131 15.45 -7.79 C:26 17.84 -6.42 C:23 17.84 -7.79 C:63 16.79 -15.41 C:27 16.65 -5.74 C:28 16.65 -12.60 C:37 18.67 -9.11 C:28 17.84 -11.93 O 11.87 -5.74 O 11.87 -8.49 O 19.17 -11.23 O 18.00 -13.29 C:132 15.45 -11.93 C:153 13.09 -10.54 C:124 15.45 -6.42 C:151 14.27 -5.74 C:127 14.27 -9.84 C:123 14.27 -8.49 C:141 13.09 -6.42 C:149 13.09 -7.79 C:77 17.84 -10.54 C:77 20.43 -14.71 C:72 19.17 -15.41 C:75 20.43 -13.29 C:79 18.00 -14.71 C:103 19.17 -12.60 1 20 1 2 21 1 3 15 1 4 25 1 5 27 1 33 6 -1 34 7 -2 35 8 -2 9 10 1 9 24 2 10 25 2 11 24 1 11 28 2 12 26 2 12 29 1 13 14 1 13 16 1 14 18 1 36 15 -1 16 26 1 17 19 1 17 24 1 18 32 1 19 32 1 20 30 1 21 31 1 32 22 -1 37 22 -1 23 36 1 23 37 1 25 28 1 26 27 1 27 30 2 28 29 1 29 31 2 30 31 1 33 34 1 33 35 1 34 36 1 35 37 1', 'C27H36O10', 520.283, 'P', 'bmc02_4005_1', 3383, '', '', '1', 1, NULL, NULL),
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(13115, 'Myricanene B', '', 'Aromatics', 'Biphenyl-cyclophanes', 'Diarylheptanoids', '[CH3:4001]O[c:4]3[c:5](O)[c:6]2[cH:19][c:2]([c:1]1[cH:18][c:14]([cH:15][cH:16][c:17]1O)[CH2:13][CH:12]=[CH:11][CH2:10][CH2:9][CH2:8][CH2:7]2)[c:3]3O[CH3:3001]', 'COc3c(O)c2cc(c1cc(ccc1O)CC=CCCCC2)c3OC', '[CH3:61]O[c:139]3[c:148](O)[c:124]2[cH:129][c:123]([c:124]1[cH:136][c:132]([cH:129][cH:116][c:152]1O)[CH2:34][CH:130]=[CH:135][CH2:32][CH2:30][CH2:25][CH2:26]2)[c:146]3O[CH3:62]', '25 27 C:4001 13.36 -6.42 C:3001 12.14 -9.88 O 13.36 -11.95 O 15.75 -6.42 C:11 19.34 -12.65 C:12 19.34 -14.04 C:16 14.57 -14.04 C:15 15.75 -14.71 C:18 16.95 -12.65 C:19 16.95 -9.88 C:10 20.17 -11.22 C:13 18.15 -14.71 C:9 19.34 -9.88 C:8 19.34 -8.51 C:7 18.15 -7.83 O 13.36 -7.83 O 13.36 -10.59 C:17 14.57 -12.65 C:14 16.95 -14.04 C:5 15.75 -7.83 C:6 16.95 -8.51 C:1 15.75 -11.95 C:2 15.75 -10.59 C:4 14.57 -8.51 C:3 14.57 -9.88 1 16 1 2 17 1 3 18 1 4 20 1 5 6 2 5 11 1 6 12 1 7 8 1 7 18 2 8 19 2 9 19 1 9 22 2 10 21 2 10 23 1 11 13 1 12 19 1 13 14 1 14 15 1 15 21 1 16 24 1 17 25 1 18 22 1 20 21 1 20 24 2 22 23 1 23 25 2 24 25 1', '25 27 C 13.36 -6.42 C 12.14 -9.88 O 13.36 -11.95 O 15.75 -6.42 C 19.34 -12.65 C 19.34 -14.04 C 14.57 -14.04 C 15.75 -14.71 C 16.95 -12.65 C 16.95 -9.88 C 20.17 -11.22 C 18.15 -14.71 C 19.34 -9.88 C 19.34 -8.51 C 18.15 -7.83 O 13.36 -7.83 O 13.36 -10.59 C 14.57 -12.65 C 16.95 -14.04 C 15.75 -7.83 C 16.95 -8.51 C 15.75 -11.95 C 15.75 -10.59 C 14.57 -8.51 C 14.57 -9.88 1 16 1 2 17 1 3 18 1 4 20 1 5 6 2 5 11 1 6 12 1 7 8 1 7 18 2 8 19 2 9 19 1 9 22 2 10 21 2 10 23 1 11 13 1 12 19 1 13 14 1 14 15 1 15 21 1 16 24 1 17 25 1 18 22 1 20 21 1 20 24 2 22 23 1 23 25 2 24 25 1', '25 27 C:61 13.36 -6.42 C:62 12.14 -9.88 O 13.36 -11.95 O 15.75 -6.42 C:135 19.34 -12.65 C:130 19.34 -14.04 C:116 14.57 -14.04 C:129 15.75 -14.71 C:136 16.95 -12.65 C:129 16.95 -9.88 C:32 20.17 -11.22 C:34 18.15 -14.71 C:30 19.34 -9.88 C:25 19.34 -8.51 C:26 18.15 -7.83 O 13.36 -7.83 O 13.36 -10.59 C:152 14.57 -12.65 C:132 16.95 -14.04 C:148 15.75 -7.83 C:124 16.95 -8.51 C:124 15.75 -11.95 C:123 15.75 -10.59 C:139 14.57 -8.51 C:146 14.57 -9.88 1 16 1 2 17 1 3 18 1 4 20 1 5 6 2 5 11 1 6 12 1 7 8 1 7 18 2 8 19 2 9 19 1 9 22 2 10 21 2 10 23 1 11 13 1 12 19 1 13 14 1 14 15 1 15 21 1 16 24 1 17 25 1 18 22 1 20 21 1 20 24 2 22 23 1 23 25 2 24 25 1', 'C21H24O4', 340.222, 'C', 'cpb02_208_3a', 3386, '', '', '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
(13116, '', '', 'Aromatics', 'Biphenyl-cyclophanes', 'Diarylheptanoids', '[CH3:3001]O[c:3]5[c:2]1[cH:19][c:6]([CH2:7][CH2:8][CH2:9][CH2:10][C@H:11](O)[CH2:12][CH2:13][c:14]2[cH:15][cH:16][c:17](O)[c:1]1[cH:18]2)[c:5](O[C@@H:101]4O[C@H:105]([CH2:106]O[C:201](=O)[c:202]3[cH:207][c:206](O)[c:205](O)[c:204](O)[cH:203]3)[C@@H:104](O)[C@H:103](O)[C@H:102]4O)[c:4]5O[CH3:4001]', 'COc5c1cc(CCCC[C@H](O)CCc2ccc(O)c1c2)c(O[C@@H]4O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]4O)c5OC', '[CH3:61]O[c:149]5[c:129]1[cH:130][c:130]([CH2:27][CH2:26][CH2:23][CH2:40][C@H:68](O)[CH2:36][CH2:28][c:131]2[cH:130][cH:117][c:153](O)[c:127]1[cH:135]2)[c:150](O[C@@H:106]4O[C@H:76]([CH2:64]O[C:167](=O)[c:121]3[cH:110][c:147](O)[c:141](O)[c:147](O)[cH:110]3)[C@@H:71](O)[C@H:78](O)[C@H:76]4O)[c:146]5O[CH3:62]', '48 52 C:3001 8.30 -12.02 C:4001 9.52 -8.56 O 19.13 -9.97 O 9.52 -14.09 O 23.99 -8.56 O 21.57 -4.33 O 23.99 -5.76 O 14.31 -14.08 O 14.31 -4.33 O 16.71 -5.70 O 11.92 -5.76 C:15 11.92 -16.86 C:16 10.72 -16.18 C:207 21.57 -8.56 C:203 20.36 -6.45 C:18 13.11 -14.79 C:19 13.11 -12.02 C:8 15.50 -10.65 C:9 15.50 -12.02 C:7 14.31 -9.97 C:13 14.31 -16.86 C:10 16.33 -13.35 C:12 15.50 -16.18 C:106 16.71 -8.56 O 9.52 -12.73 O 9.52 -9.97 O 17.92 -7.86 O 11.92 -8.56 O 14.31 -8.56 C:201 19.13 -8.56 C:14 13.11 -16.18 C:17 10.72 -14.79 C:206 22.78 -7.86 C:204 21.57 -5.70 C:202 20.36 -7.86 C:6 13.11 -10.65 C:205 22.78 -6.45 C:1 11.92 -14.09 C:2 11.92 -12.73 C:3 10.72 -12.02 C:4 10.72 -10.65 C:5 11.92 -9.97 C:11 15.50 -14.79 C:103 14.31 -5.76 C:104 15.50 -6.45 C:102 13.11 -6.45 C:105 15.50 -7.86 C:101 13.11 -7.86 1 25 1 2 26 1 3 30 2 4 32 1 5 33 1 6 34 1 7 37 1 43 8 -1 44 9 -1 45 10 -2 46 11 -2 12 13 1 12 31 2 13 32 2 14 33 2 14 35 1 15 34 1 15 35 2 16 31 1 16 38 2 17 36 2 17 39 1 18 19 1 18 20 1 19 22 1 20 36 1 21 23 1 21 31 1 22 43 1 23 43 1 24 27 1 47 24 -1 25 40 1 26 41 1 27 30 1 28 42 1 48 28 -1 29 47 1 29 48 1 30 35 1 32 38 1 33 37 1 34 37 2 36 42 1 38 39 1 39 40 2 40 41 1 41 42 2 44 45 1 44 46 1 45 47 1 46 48 1', '48 52 C 8.30 -12.02 C 9.52 -8.56 O 19.13 -9.97 O 9.52 -14.09 O 23.99 -8.56 O 21.57 -4.33 O 23.99 -5.76 O 14.31 -14.08 O 14.31 -4.33 O 16.71 -5.70 O 11.92 -5.76 C 11.92 -16.86 C 10.72 -16.18 C 21.57 -8.56 C 20.36 -6.45 C 13.11 -14.79 C 13.11 -12.02 C 15.50 -10.65 C 15.50 -12.02 C 14.31 -9.97 C 14.31 -16.86 C 16.33 -13.35 C 15.50 -16.18 C 16.71 -8.56 O 9.52 -12.73 O 9.52 -9.97 O 17.92 -7.86 O 11.92 -8.56 O 14.31 -8.56 C 19.13 -8.56 C 13.11 -16.18 C 10.72 -14.79 C 22.78 -7.86 C 21.57 -5.70 C 20.36 -7.86 C 13.11 -10.65 C 22.78 -6.45 C 11.92 -14.09 C 11.92 -12.73 C 10.72 -12.02 C 10.72 -10.65 C 11.92 -9.97 C 15.50 -14.79 C 14.31 -5.76 C 15.50 -6.45 C 13.11 -6.45 C 15.50 -7.86 C 13.11 -7.86 1 25 1 2 26 1 3 30 2 4 32 1 5 33 1 6 34 1 7 37 1 43 8 -1 44 9 -1 45 10 -2 46 11 -2 12 13 1 12 31 2 13 32 2 14 33 2 14 35 1 15 34 1 15 35 2 16 31 1 16 38 2 17 36 2 17 39 1 18 19 1 18 20 1 19 22 1 20 36 1 21 23 1 21 31 1 22 43 1 23 43 1 24 27 1 47 24 -1 25 40 1 26 41 1 27 30 1 28 42 1 48 28 -1 29 47 1 29 48 1 30 35 1 32 38 1 33 37 1 34 37 2 36 42 1 38 39 1 39 40 2 40 41 1 41 42 2 44 45 1 44 46 1 45 47 1 46 48 1', '48 52 C:61 8.30 -12.02 C:62 9.52 -8.56 O 19.13 -9.97 O 9.52 -14.09 O 23.99 -8.56 O 21.57 -4.33 O 23.99 -5.76 O 14.31 -14.08 O 14.31 -4.33 O 16.71 -5.70 O 11.92 -5.76 C:130 11.92 -16.86 C:117 10.72 -16.18 C:110 21.57 -8.56 C:110 20.36 -6.45 C:135 13.11 -14.79 C:130 13.11 -12.02 C:26 15.50 -10.65 C:23 15.50 -12.02 C:27 14.31 -9.97 C:28 14.31 -16.86 C:40 16.33 -13.35 C:36 15.50 -16.18 C:64 16.71 -8.56 O 9.52 -12.73 O 9.52 -9.97 O 17.92 -7.86 O 11.92 -8.56 O 14.31 -8.56 C:167 19.13 -8.56 C:131 13.11 -16.18 C:153 10.72 -14.79 C:147 22.78 -7.86 C:147 21.57 -5.70 C:121 20.36 -7.86 C:130 13.11 -10.65 C:141 22.78 -6.45 C:127 11.92 -14.09 C:129 11.92 -12.73 C:149 10.72 -12.02 C:146 10.72 -10.65 C:150 11.92 -9.97 C:68 15.50 -14.79 C:78 14.31 -5.76 C:71 15.50 -6.45 C:76 13.11 -6.45 C:76 15.50 -7.86 C:106 13.11 -7.86 1 25 1 2 26 1 3 30 2 4 32 1 5 33 1 6 34 1 7 37 1 43 8 -1 44 9 -1 45 10 -2 46 11 -2 12 13 1 12 31 2 13 32 2 14 33 2 14 35 1 15 34 1 15 35 2 16 31 1 16 38 2 17 36 2 17 39 1 18 19 1 18 20 1 19 22 1 20 36 1 21 23 1 21 31 1 22 43 1 23 43 1 24 27 1 47 24 -1 25 40 1 26 41 1 27 30 1 28 42 1 48 28 -1 29 47 1 29 48 1 30 35 1 32 38 1 33 37 1 34 37 2 36 42 1 38 39 1 39 40 2 40 41 1 41 42 2 44 45 1 44 46 1 45 47 1 46 48 1', 'C34H40O14', 672.355, 'P', 'cpb88_1419_1', 3387, '', '', '1', 1, NULL, NULL),
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(13132, '9-Acetoxy-10-hydroxy-amphilecta-8,10,12,14-tetraenes', '', 'Terpenoids', 'Diterpenoids', 'Amphilectanes', '[H][C@:4]23[CH2:5][CH2:6][C@H:7]([CH3:19])[c:8]1[c:9](O)[c:10](O[C:10001]([CH3:10002])=O)[c:11]([CH3:20])[c:12]([c:13]12)[C@H:1]([CH:14]=[C:15]([CH3:17])[CH3:16])[CH2:2][C@@H:3]3[CH3:18]', '[H][C@]23CC[C@H](C)c1c(O)c(OC(C)=O)c(C)c(c12)[C@H](C=C(C)C)C[C@@H]3C', '[H][C@:45]23[CH2:28][CH2:32][C@H:29]([CH3:23])[c:127]1[c:143](O)[c:136](O[C:169]([CH3:21])=O)[c:127]([CH3:13])[c:131]([c:138]12)[C@H:37]([CH:131]=[C:129]([CH3:18])[CH3:25])[CH2:40][C@@H:34]3[CH3:20]', '26 28 H 19.18 -11.61 C:17 16.75 -6.34 C:16 14.30 -6.34 C:10002 11.86 -13.41 C:20 14.30 -10.60 C:19 19.18 -14.83 C:18 20.43 -8.47 O 13.07 -11.30 O 16.75 -14.83 C:14 15.50 -8.47 C:6 20.43 -12.71 C:5 20.43 -11.30 C:2 17.98 -8.47 O 14.30 -13.41 C:15 15.50 -7.05 C:10001 13.07 -12.71 C:11 15.50 -11.30 C:9 16.75 -13.41 C:10 15.50 -12.71 C:12 16.75 -10.60 C:8 17.98 -12.71 C:13 17.98 -11.30 C:7 19.18 -13.41 C:3 19.18 -9.18 C:1 16.75 -9.18 C:4 19.18 -10.60 26 1 -2 2 15 1 3 15 1 4 16 1 5 17 1 23 6 -2 24 7 -2 8 16 2 9 18 1 10 15 2 25 10 -2 11 12 1 11 23 1 12 26 1 13 24 1 13 25 1 14 16 1 14 19 1 17 19 1 17 20 2 18 19 2 18 21 1 20 22 1 20 25 1 21 22 2 21 23 1 22 26 1 24 26 1', '26 28 H 19.18 -11.61 C 16.75 -6.34 C 14.30 -6.34 C 11.86 -13.41 C 14.30 -10.60 C 19.18 -14.83 C 20.43 -8.47 O 13.07 -11.30 O 16.75 -14.83 C 15.50 -8.47 C 20.43 -12.71 C 20.43 -11.30 C 17.98 -8.47 O 14.30 -13.41 C 15.50 -7.05 C 13.07 -12.71 C 15.50 -11.30 C 16.75 -13.41 C 15.50 -12.71 C 16.75 -10.60 C 17.98 -12.71 C 17.98 -11.30 C 19.18 -13.41 C 19.18 -9.18 C 16.75 -9.18 C 19.18 -10.60 26 1 -2 2 15 1 3 15 1 4 16 1 5 17 1 23 6 -2 24 7 -2 8 16 2 9 18 1 10 15 2 25 10 -2 11 12 1 11 23 1 12 26 1 13 24 1 13 25 1 14 16 1 14 19 1 17 19 1 17 20 2 18 19 2 18 21 1 20 22 1 20 25 1 21 22 2 21 23 1 22 26 1 24 26 1', '26 28 H 19.18 -11.61 C:18 16.75 -6.34 C:25 14.30 -6.34 C:21 11.86 -13.41 C:13 14.30 -10.60 C:23 19.18 -14.83 C:20 20.43 -8.47 O 13.07 -11.30 O 16.75 -14.83 C:131 15.50 -8.47 C:32 20.43 -12.71 C:28 20.43 -11.30 C:40 17.98 -8.47 O 14.30 -13.41 C:129 15.50 -7.05 C:169 13.07 -12.71 C:127 15.50 -11.30 C:143 16.75 -13.41 C:136 15.50 -12.71 C:131 16.75 -10.60 C:127 17.98 -12.71 C:138 17.98 -11.30 C:29 19.18 -13.41 C:34 19.18 -9.18 C:37 16.75 -9.18 C:45 19.18 -10.60 26 1 -2 2 15 1 3 15 1 4 16 1 5 17 1 23 6 -2 24 7 -2 8 16 2 9 18 1 10 15 2 25 10 -2 11 12 1 11 23 1 12 26 1 13 24 1 13 25 1 14 16 1 14 19 1 17 19 1 17 20 2 18 19 2 18 21 1 20 22 1 20 25 1 21 22 2 21 23 1 22 26 1 24 26 1', 'C22H30O3', 342.242, 'C', 'tt06_4205_3', 3392, '', '', '1', 45, 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
(13133, '10-Acetoxy-9-hydroxy-amphilecta-8,10,12,14-tetraenes', '', 'Terpenoids', 'Diterpenoids', 'Amphilectanes', '[H][C@:4]23[CH2:5][CH2:6][C@H:7]([CH3:19])[c:8]1[c:9](O[C:9001]([CH3:9002])=O)[c:10](O)[c:11]([CH3:20])[c:12]([c:13]12)[C@H:1]([CH:14]=[C:15]([CH3:16])[CH3:17])[CH2:2][C@@H:3]3[CH3:18]', '[H][C@]23CC[C@H](C)c1c(OC(C)=O)c(O)c(C)c(c12)[C@H](C=C(C)C)C[C@@H]3C', '[H][C@:44]23[CH2:28][CH2:32][C@H:28]([CH3:23])[c:131]1[c:136](O[C:170]([CH3:21])=O)[c:143](O)[c:123]([CH3:12])[c:137]([c:132]12)[C@H:37]([CH:131]=[C:129]([CH3:25])[CH3:18])[CH2:40][C@@H:34]3[CH3:20]', '26 28 H 17.95 -10.55 C:16 13.06 -5.27 C:17 15.50 -5.27 C:9002 14.29 -15.85 C:20 13.07 -9.54 C:19 17.95 -13.78 C:18 19.20 -7.41 O 13.07 -13.74 O 13.06 -12.37 C:14 14.29 -7.41 C:6 19.20 -11.66 C:5 19.20 -10.24 C:2 16.73 -7.41 O 15.50 -13.76 C:15 14.29 -5.99 C:9001 14.29 -14.45 C:11 14.29 -10.24 C:10 14.29 -11.66 C:9 15.50 -12.36 C:12 15.50 -9.54 C:8 16.73 -11.66 C:13 16.73 -10.24 C:7 17.95 -12.36 C:3 17.95 -8.12 C:1 15.50 -8.12 C:4 17.95 -9.54 26 1 -2 2 15 1 3 15 1 4 16 1 5 17 1 23 6 -2 24 7 -2 8 16 2 9 18 1 10 15 2 25 10 -2 11 12 1 11 23 1 12 26 1 13 24 1 13 25 1 14 16 1 14 19 1 17 18 1 17 20 2 18 19 2 19 21 1 20 22 1 20 25 1 21 22 2 21 23 1 22 26 1 24 26 1', '26 28 H 17.95 -10.55 C 13.06 -5.27 C 15.50 -5.27 C 14.29 -15.85 C 13.07 -9.54 C 17.95 -13.78 C 19.20 -7.41 O 13.07 -13.74 O 13.06 -12.37 C 14.29 -7.41 C 19.20 -11.66 C 19.20 -10.24 C 16.73 -7.41 O 15.50 -13.76 C 14.29 -5.99 C 14.29 -14.45 C 14.29 -10.24 C 14.29 -11.66 C 15.50 -12.36 C 15.50 -9.54 C 16.73 -11.66 C 16.73 -10.24 C 17.95 -12.36 C 17.95 -8.12 C 15.50 -8.12 C 17.95 -9.54 26 1 -2 2 15 1 3 15 1 4 16 1 5 17 1 23 6 -2 24 7 -2 8 16 2 9 18 1 10 15 2 25 10 -2 11 12 1 11 23 1 12 26 1 13 24 1 13 25 1 14 16 1 14 19 1 17 18 1 17 20 2 18 19 2 19 21 1 20 22 1 20 25 1 21 22 2 21 23 1 22 26 1 24 26 1', '26 28 H 17.95 -10.55 C:25 13.06 -5.27 C:18 15.50 -5.27 C:21 14.29 -15.85 C:12 13.07 -9.54 C:23 17.95 -13.78 C:20 19.20 -7.41 O 13.07 -13.74 O 13.06 -12.37 C:131 14.29 -7.41 C:32 19.20 -11.66 C:28 19.20 -10.24 C:40 16.73 -7.41 O 15.50 -13.76 C:129 14.29 -5.99 C:170 14.29 -14.45 C:123 14.29 -10.24 C:143 14.29 -11.66 C:136 15.50 -12.36 C:137 15.50 -9.54 C:131 16.73 -11.66 C:132 16.73 -10.24 C:28 17.95 -12.36 C:34 17.95 -8.12 C:37 15.50 -8.12 C:44 17.95 -9.54 26 1 -2 2 15 1 3 15 1 4 16 1 5 17 1 23 6 -2 24 7 -2 8 16 2 9 18 1 10 15 2 25 10 -2 11 12 1 11 23 1 12 26 1 13 24 1 13 25 1 14 16 1 14 19 1 17 18 1 17 20 2 18 19 2 19 21 1 20 22 1 20 25 1 21 22 2 21 23 1 22 26 1 24 26 1', 'C22H30O3', 342.242, 'C', 'tt06_4205_3_1', 3392, '', '', '1', 45, NULL, NULL),
(13134, '', '', 'Terpenoids', 'Diterpenoids', 'Amphilectanes', '[H][C@:4]23[CH2:5][CH2:6][C@H:7]([CH3:19])[c:8]1[c:9](O[C:9001]([CH3:9002])=O)[c:10](O[C:10001]([CH3:10002])=O)[c:11]([CH3:20])[c:12]([c:13]12)[C@H:1]([CH:14]=[C:15]([CH3:17])[CH3:16])[CH2:2][C@@H:3]3[CH3:18]', '[H][C@]23CC[C@H](C)c1c(OC(C)=O)c(OC(C)=O)c(C)c(c12)[C@H](C=C(C)C)C[C@@H]3C', '[H][C@:44]23[CH2:27][CH2:31][C@H:29]([CH3:23])[c:132]1[c:139](O[C:169]([CH3:20])=O)[c:140](O[C:168]([CH3:21])=O)[c:128]([CH3:13])[c:137]([c:138]12)[C@H:37]([CH:130]=[C:129]([CH3:18])[CH3:25])[CH2:40][C@@H:34]3[CH3:20]', '29 31 H 19.19 -10.55 C:17 16.74 -5.27 C:16 14.30 -5.27 C:10002 11.86 -12.35 C:9002 15.53 -15.86 C:20 14.31 -9.54 C:19 19.19 -13.79 C:18 20.43 -7.42 O 13.07 -10.25 O 14.31 -13.75 C:14 15.53 -7.42 C:6 20.43 -11.65 C:5 20.43 -10.24 C:2 17.97 -7.42 O 14.30 -12.37 O 16.74 -13.77 C:15 15.53 -5.98 C:10001 13.07 -11.65 C:9001 15.53 -14.46 C:11 15.53 -10.24 C:10 15.53 -11.65 C:9 16.74 -12.36 C:8 17.97 -11.65 C:12 16.74 -9.54 C:13 17.97 -10.24 C:7 19.19 -12.36 C:3 19.19 -8.13 C:1 16.74 -8.13 C:4 19.19 -9.54 29 1 -2 2 17 1 3 17 1 4 18 1 5 19 1 6 20 1 26 7 -2 27 8 -2 9 18 2 10 19 2 11 17 2 28 11 -2 12 13 1 12 26 1 13 29 1 14 27 1 14 28 1 15 18 1 15 21 1 16 19 1 16 22 1 20 21 1 20 24 2 21 22 2 22 23 1 23 25 2 23 26 1 24 25 1 24 28 1 25 29 1 27 29 1', '29 31 H 19.19 -10.55 C 16.74 -5.27 C 14.30 -5.27 C 11.86 -12.35 C 15.53 -15.86 C 14.31 -9.54 C 19.19 -13.79 C 20.43 -7.42 O 13.07 -10.25 O 14.31 -13.75 C 15.53 -7.42 C 20.43 -11.65 C 20.43 -10.24 C 17.97 -7.42 O 14.30 -12.37 O 16.74 -13.77 C 15.53 -5.98 C 13.07 -11.65 C 15.53 -14.46 C 15.53 -10.24 C 15.53 -11.65 C 16.74 -12.36 C 17.97 -11.65 C 16.74 -9.54 C 17.97 -10.24 C 19.19 -12.36 C 19.19 -8.13 C 16.74 -8.13 C 19.19 -9.54 29 1 -2 2 17 1 3 17 1 4 18 1 5 19 1 6 20 1 26 7 -2 27 8 -2 9 18 2 10 19 2 11 17 2 28 11 -2 12 13 1 12 26 1 13 29 1 14 27 1 14 28 1 15 18 1 15 21 1 16 19 1 16 22 1 20 21 1 20 24 2 21 22 2 22 23 1 23 25 2 23 26 1 24 25 1 24 28 1 25 29 1 27 29 1', '29 31 H 19.19 -10.55 C:18 16.74 -5.27 C:25 14.30 -5.27 C:21 11.86 -12.35 C:20 15.53 -15.86 C:13 14.31 -9.54 C:23 19.19 -13.79 C:20 20.43 -7.42 O 13.07 -10.25 O 14.31 -13.75 C:130 15.53 -7.42 C:31 20.43 -11.65 C:27 20.43 -10.24 C:40 17.97 -7.42 O 14.30 -12.37 O 16.74 -13.77 C:129 15.53 -5.98 C:168 13.07 -11.65 C:169 15.53 -14.46 C:128 15.53 -10.24 C:140 15.53 -11.65 C:139 16.74 -12.36 C:132 17.97 -11.65 C:137 16.74 -9.54 C:138 17.97 -10.24 C:29 19.19 -12.36 C:34 19.19 -8.13 C:37 16.74 -8.13 C:44 19.19 -9.54 29 1 -2 2 17 1 3 17 1 4 18 1 5 19 1 6 20 1 26 7 -2 27 8 -2 9 18 2 10 19 2 11 17 2 28 11 -2 12 13 1 12 26 1 13 29 1 14 27 1 14 28 1 15 18 1 15 21 1 16 19 1 16 22 1 20 21 1 20 24 2 21 22 2 22 23 1 23 25 2 23 26 1 24 25 1 24 28 1 25 29 1 27 29 1', 'C24H32O4', 384.262, 'C', 'tt06_4205_3a', 3392, '', '', '1', 45, NULL, NULL),
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(13157, 'Cornutin J', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][C@H:3](O)[C@:4](O)([CH2:18]O)[C@:5]1([CH3:19])[C@@H:6](O)[CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH3:20])[CH2:11][C@H:12](O)[c:13]3[cH:14][cH:15]o[cH:16]3', '[H][C@]12[C@H](OC(C)=O)C[C@H](O)[C@](O)(CO)[C@]1(C)[C@@H](O)C[C@@H](C)[C@]2(C)C[C@H](O)c3ccoc3', '[H][C@:46]12[C@H:72](O[C:172]([CH3:22])=O)[CH2:39][C@H:72](O)[C@:80](O)([CH2:63]O)[C@:40]1([CH3:11])[C@@H:75](O)[CH2:36][C@@H:36]([CH3:16])[C@:47]2([CH3:19])[CH2:48][C@H:65](O)[c:132]3[cH:110][cH:145]o[cH:141]3', '31 33 H 16.55 -10.47 C:1002 12.05 -9.08 C:17 20.23 -10.78 C:20 18.84 -9.84 C:19 16.55 -14.34 O 12.63 -11.43 O 15.39 -16.05 O 15.39 -9.31 O 12.88 -13.60 O 17.73 -15.02 O 14.66 -14.84 C:15 17.25 -5.08 C:14 17.73 -6.39 C:16 15.39 -6.39 C:18 16.06 -14.84 C:7 19.03 -12.91 C:2 14.10 -11.49 C:11 17.73 -9.31 O 14.37 -9.76 O 15.85 -5.08 C:1001 13.01 -10.09 C:13 16.55 -7.22 C:8 19.03 -11.49 C:12 16.55 -8.63 C:3 14.10 -12.91 C:6 17.73 -13.60 C:1 15.39 -10.78 C:9 17.73 -10.78 C:10 16.55 -11.49 C:4 15.39 -13.60 C:5 16.55 -12.91 29 1 -1 2 21 1 23 3 -2 28 4 -2 31 5 -2 6 21 2 7 15 1 24 8 -2 25 9 -1 26 10 -2 30 11 -2 12 13 2 12 20 1 13 22 1 14 20 1 14 22 2 30 15 -1 16 23 1 16 26 1 17 25 1 17 27 1 18 24 1 18 28 1 19 21 1 27 19 -1 22 24 1 23 28 1 25 30 1 26 31 1 27 29 1 28 29 1 29 31 1 30 31 1', '31 33 H 16.55 -10.47 C 12.05 -9.08 C 20.23 -10.78 C 18.84 -9.84 C 16.55 -14.34 O 12.63 -11.43 O 15.39 -16.05 O 15.39 -9.31 O 12.88 -13.60 O 17.73 -15.02 O 14.66 -14.84 C 17.25 -5.08 C 17.73 -6.39 C 15.39 -6.39 C 16.06 -14.84 C 19.03 -12.91 C 14.10 -11.49 C 17.73 -9.31 O 14.37 -9.76 O 15.85 -5.08 C 13.01 -10.09 C 16.55 -7.22 C 19.03 -11.49 C 16.55 -8.63 C 14.10 -12.91 C 17.73 -13.60 C 15.39 -10.78 C 17.73 -10.78 C 16.55 -11.49 C 15.39 -13.60 C 16.55 -12.91 29 1 -1 2 21 1 23 3 -2 28 4 -2 31 5 -2 6 21 2 7 15 1 24 8 -2 25 9 -1 26 10 -2 30 11 -2 12 13 2 12 20 1 13 22 1 14 20 1 14 22 2 30 15 -1 16 23 1 16 26 1 17 25 1 17 27 1 18 24 1 18 28 1 19 21 1 27 19 -1 22 24 1 23 28 1 25 30 1 26 31 1 27 29 1 28 29 1 29 31 1 30 31 1', '31 33 H 16.55 -10.47 C:22 12.05 -9.08 C:16 20.23 -10.78 C:19 18.84 -9.84 C:11 16.55 -14.34 O 12.63 -11.43 O 15.39 -16.05 O 15.39 -9.31 O 12.88 -13.60 O 17.73 -15.02 O 14.66 -14.84 C:145 17.25 -5.08 C:110 17.73 -6.39 C:141 15.39 -6.39 C:63 16.06 -14.84 C:36 19.03 -12.91 C:39 14.10 -11.49 C:48 17.73 -9.31 O 14.37 -9.76 O 15.85 -5.08 C:172 13.01 -10.09 C:132 16.55 -7.22 C:36 19.03 -11.49 C:65 16.55 -8.63 C:72 14.10 -12.91 C:75 17.73 -13.60 C:72 15.39 -10.78 C:47 17.73 -10.78 C:46 16.55 -11.49 C:80 15.39 -13.60 C:40 16.55 -12.91 29 1 -1 2 21 1 23 3 -2 28 4 -2 31 5 -2 6 21 2 7 15 1 24 8 -2 25 9 -1 26 10 -2 30 11 -2 12 13 2 12 20 1 13 22 1 14 20 1 14 22 2 30 15 -1 16 23 1 16 26 1 17 25 1 17 27 1 18 24 1 18 28 1 19 21 1 27 19 -1 22 24 1 23 28 1 25 30 1 26 31 1 27 29 1 28 29 1 29 31 1 30 31 1', 'C22H34O8', 426.239, 'M', 'ph64_797_8', 3398, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(13176, '', '1b-Hydroxy-11-methoxy-5-eudesmene', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH3:11001]O[C:11]([CH3:12])([CH3:13])[C@@H:7]2[CH:6]=[C:5]1[C@@H:4]([CH3:15])[CH2:3][CH2:2][C@@H:1](O)[C@:10]1([CH3:14])[CH2:9][CH2:8]2', 'COC(C)(C)[C@@H]2C=C1[C@@H](C)CC[C@@H](O)[C@]1(C)CC2', '[CH3:49]O[C:77]([CH3:23])([CH3:23])[C@@H:42]2[CH:124]=[C:148]1[C@@H:39]([CH3:22])[CH2:31][CH2:27][C@@H:78](O)[C@:40]1([CH3:21])[CH2:35][CH2:20]2', '18 19 C:11001 19.73 -13.72 C:15 13.69 -13.00 C:12 18.53 -13.00 C:13 19.73 -10.91 C:14 14.90 -8.08 O 13.69 -7.41 C:6 16.11 -11.61 C:3 12.49 -10.91 C:2 12.49 -9.49 C:8 17.34 -9.49 C:9 16.11 -8.78 O 19.73 -12.32 C:5 14.90 -10.91 C:4 13.69 -11.61 C:1 13.69 -8.78 C:7 17.34 -10.91 C:11 18.53 -11.61 C:10 14.90 -9.49 1 12 1 14 2 -1 3 17 1 4 17 1 18 5 -1 15 6 -1 7 13 2 7 16 1 8 9 1 8 14 1 9 15 1 10 11 1 10 16 1 11 18 1 12 17 1 13 14 1 13 18 1 15 18 1 16 17 -2', '18 19 C 19.73 -13.72 C 13.69 -13.00 C 18.53 -13.00 C 19.73 -10.91 C 14.90 -8.08 O 13.69 -7.41 C 16.11 -11.61 C 12.49 -10.91 C 12.49 -9.49 C 17.34 -9.49 C 16.11 -8.78 O 19.73 -12.32 C 14.90 -10.91 C 13.69 -11.61 C 13.69 -8.78 C 17.34 -10.91 C 18.53 -11.61 C 14.90 -9.49 1 12 1 14 2 -1 3 17 1 4 17 1 18 5 -1 15 6 -1 7 13 2 7 16 1 8 9 1 8 14 1 9 15 1 10 11 1 10 16 1 11 18 1 12 17 1 13 14 1 13 18 1 15 18 1 16 17 -2', '18 19 C:49 19.73 -13.72 C:22 13.69 -13.00 C:23 18.53 -13.00 C:23 19.73 -10.91 C:21 14.90 -8.08 O 13.69 -7.41 C:124 16.11 -11.61 C:31 12.49 -10.91 C:27 12.49 -9.49 C:20 17.34 -9.49 C:35 16.11 -8.78 O 19.73 -12.32 C:148 14.90 -10.91 C:39 13.69 -11.61 C:78 13.69 -8.78 C:42 17.34 -10.91 C:77 18.53 -11.61 C:40 14.90 -9.49 1 12 1 14 2 -1 3 17 1 4 17 1 18 5 -1 15 6 -1 7 13 2 7 16 1 8 9 1 8 14 1 9 15 1 10 11 1 10 16 1 11 18 1 12 17 1 13 14 1 13 18 1 15 18 1 16 17 -2', 'C16H28O2', 252.17, 'C', 'ph65_127_17', 3400, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(13203, 'Cudraxanthone S', '', 'Aromatics', 'Xanthones', '', '[CH2:103]=[CH:102][C:101]([CH3:105])([CH3:104])[c:2]3[c:3](O)[cH:4][c:4001]2o[c:10001]1[c:5](O)[c:6](O)[cH:7][cH:8][c:8001]1[c:9](=O)[c:9001]2[c:1]3O', 'C=CC(C)(C)c3c(O)cc2oc1c(O)c(O)ccc1c(=O)c2c3O', '[CH2:109]=[CH:151][C:42]([CH3:29])([CH3:29])[c:116]3[c:165](O)[cH:95][c:156]2o[c:147]1[c:134](O)[c:152](O)[cH:114][cH:118][c:115]1[c:181](=O)[c:103]2[c:164]3O', '24 26 C:103 23.30 -10.03 C:105 20.86 -8.63 C:104 22.09 -10.73 O 16.03 -8.63 O 11.23 -12.85 O 20.86 -12.85 O 13.55 -14.21 O 18.46 -8.63 C:102 22.09 -9.31 C:7 12.40 -10.73 C:8 13.55 -10.03 C:4 18.46 -12.85 O 16.03 -12.85 C:6 12.40 -12.13 C:3 19.66 -12.13 C:5 13.55 -12.85 C:1 18.46 -10.03 C:2 19.66 -10.73 C:9 16.03 -10.03 C:4001 17.26 -12.13 C:8001 14.80 -10.73 C:10001 14.80 -12.13 C:9001 17.26 -10.73 C:101 20.86 -10.03 1 9 2 2 24 1 3 24 1 4 19 2 5 14 1 6 15 1 7 16 1 8 17 1 9 24 1 10 11 2 10 14 1 11 21 1 12 15 2 12 20 1 13 20 1 13 22 1 14 16 2 15 18 1 16 22 1 17 18 2 17 23 1 18 24 1 19 21 1 19 23 1 20 23 2 21 22 2', '24 26 C 23.30 -10.03 C 20.86 -8.63 C 22.09 -10.73 O 16.03 -8.63 O 11.23 -12.85 O 20.86 -12.85 O 13.55 -14.21 O 18.46 -8.63 C 22.09 -9.31 C 12.40 -10.73 C 13.55 -10.03 C 18.46 -12.85 O 16.03 -12.85 C 12.40 -12.13 C 19.66 -12.13 C 13.55 -12.85 C 18.46 -10.03 C 19.66 -10.73 C 16.03 -10.03 C 17.26 -12.13 C 14.80 -10.73 C 14.80 -12.13 C 17.26 -10.73 C 20.86 -10.03 1 9 2 2 24 1 3 24 1 4 19 2 5 14 1 6 15 1 7 16 1 8 17 1 9 24 1 10 11 2 10 14 1 11 21 1 12 15 2 12 20 1 13 20 1 13 22 1 14 16 2 15 18 1 16 22 1 17 18 2 17 23 1 18 24 1 19 21 1 19 23 1 20 23 2 21 22 2', '24 26 C:109 23.30 -10.03 C:29 20.86 -8.63 C:29 22.09 -10.73 O 16.03 -8.63 O 11.23 -12.85 O 20.86 -12.85 O 13.55 -14.21 O 18.46 -8.63 C:151 22.09 -9.31 C:114 12.40 -10.73 C:118 13.55 -10.03 C:95 18.46 -12.85 O 16.03 -12.85 C:152 12.40 -12.13 C:165 19.66 -12.13 C:134 13.55 -12.85 C:164 18.46 -10.03 C:116 19.66 -10.73 C:181 16.03 -10.03 C:156 17.26 -12.13 C:115 14.80 -10.73 C:147 14.80 -12.13 C:103 17.26 -10.73 C:42 20.86 -10.03 1 9 2 2 24 1 3 24 1 4 19 2 5 14 1 6 15 1 7 16 1 8 17 1 9 24 1 10 11 2 10 14 1 11 21 1 12 15 2 12 20 1 13 20 1 13 22 1 14 16 2 15 18 1 16 22 1 17 18 2 17 23 1 18 24 1 19 21 1 19 23 1 20 23 2 21 22 2', 'C18H16O6', 328.189, 'A', 'np03_1118_1', 3406, '', '', '1', 1, NULL, NULL),
(13204, 'Cudraflavanone B', '', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:6004][C:6003]([CH3:6301])=[CH:6002][CH2:6001][c:6]3[c:7](O)[cH:8][c:9]2O[CH:2]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][c:102]1O)[CH2:3][C:4](=O)[c:10]2[c:5]3O', 'CC(C)=CCc3c(O)cc2OC(c1ccc(O)cc1O)CC(=O)c2c3O', '[CH3:26][C:131]([CH3:18])=[CH:124][CH2:22][c:109]3[c:165](O)[cH:95][c:162]2O[CH:75]([c:118]1[cH:129][cH:108][c:160](O)[cH:104][c:156]1O)[CH2:43][C:198](=O)[c:104]2[c:163]3O', '26 28 C:6004 11.82 -15.62 C:6301 10.59 -13.54 O 17.87 -13.54 O 23.91 -7.21 O 13.03 -9.31 O 21.49 -11.41 O 15.45 -13.54 C:6002 13.03 -13.54 C:105 21.49 -7.21 C:106 20.28 -7.91 C:103 22.70 -9.31 C:8 15.45 -9.31 C:6001 13.03 -12.12 C:3 19.06 -11.41 O 17.87 -9.31 C:6003 11.82 -14.22 C:4 17.87 -12.12 C:104 22.70 -7.91 C:7 14.24 -10.01 C:102 21.49 -10.01 C:5 15.45 -12.12 C:9 16.66 -10.01 C:6 14.24 -11.41 C:101 20.28 -9.31 C:10 16.66 -11.41 C:2 19.06 -10.01 1 16 1 2 16 1 3 17 2 4 18 1 5 19 1 6 20 1 7 21 1 8 13 1 8 16 2 9 10 2 9 18 1 10 24 1 11 18 2 11 20 1 12 19 2 12 22 1 13 23 1 14 17 1 14 26 1 15 22 1 15 26 1 17 25 1 19 23 1 20 24 2 21 23 2 21 25 1 22 25 2 24 26 1', '26 28 C 11.82 -15.62 C 10.59 -13.54 O 17.87 -13.54 O 23.91 -7.21 O 13.03 -9.31 O 21.49 -11.41 O 15.45 -13.54 C 13.03 -13.54 C 21.49 -7.21 C 20.28 -7.91 C 22.70 -9.31 C 15.45 -9.31 C 13.03 -12.12 C 19.06 -11.41 O 17.87 -9.31 C 11.82 -14.22 C 17.87 -12.12 C 22.70 -7.91 C 14.24 -10.01 C 21.49 -10.01 C 15.45 -12.12 C 16.66 -10.01 C 14.24 -11.41 C 20.28 -9.31 C 16.66 -11.41 C 19.06 -10.01 1 16 1 2 16 1 3 17 2 4 18 1 5 19 1 6 20 1 7 21 1 8 13 1 8 16 2 9 10 2 9 18 1 10 24 1 11 18 2 11 20 1 12 19 2 12 22 1 13 23 1 14 17 1 14 26 1 15 22 1 15 26 1 17 25 1 19 23 1 20 24 2 21 23 2 21 25 1 22 25 2 24 26 1', '26 28 C:26 11.82 -15.62 C:18 10.59 -13.54 O 17.87 -13.54 O 23.91 -7.21 O 13.03 -9.31 O 21.49 -11.41 O 15.45 -13.54 C:124 13.03 -13.54 C:108 21.49 -7.21 C:129 20.28 -7.91 C:104 22.70 -9.31 C:95 15.45 -9.31 C:22 13.03 -12.12 C:43 19.06 -11.41 O 17.87 -9.31 C:131 11.82 -14.22 C:198 17.87 -12.12 C:160 22.70 -7.91 C:165 14.24 -10.01 C:156 21.49 -10.01 C:163 15.45 -12.12 C:162 16.66 -10.01 C:109 14.24 -11.41 C:118 20.28 -9.31 C:104 16.66 -11.41 C:75 19.06 -10.01 1 16 1 2 16 1 3 17 2 4 18 1 5 19 1 6 20 1 7 21 1 8 13 1 8 16 2 9 10 2 9 18 1 10 24 1 11 18 2 11 20 1 12 19 2 12 22 1 13 23 1 14 17 1 14 26 1 15 22 1 15 26 1 17 25 1 19 23 1 20 24 2 21 23 2 21 25 1 22 25 2 24 26 1', 'C20H20O6', 356.21, 'A', 'np03_1118_2', 3406, '', '', '1', 1, NULL, NULL),
(13205, '', '2-(2''-O-trans-caffeoyl)-C-β-D-glucopyranosyl-1,3,6,7-tetrahydroxyxanthone', 'Aromatics', 'Xanthones', '', 'O=[C:102001]([CH:102002]=[CH:102003][c:102004]1[cH:102009][cH:102008][c:102007](O)[c:102006](O)[cH:102005]1)O[C@@H:102]2[C@@H:103](O)[C@H:104](O)[C@@H:105]([CH2:106]O)O[C@H:101]2[c:2]5[c:3](O)[cH:4][c:4001]4o[c:10001]3[cH:5][c:6](O)[c:7](O)[cH:8][c:8001]3[c:9](=O)[c:9001]4[c:1]5O', 'O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c5c(O)cc4oc3cc(O)c(O)cc3c(=O)c4c5O', 'O=[C:168]([CH:115]=[CH:147][c:128]1[cH:123][cH:116][c:149](O)[c:147](O)[cH:115]1)O[C@@H:74]2[C@@H:78](O)[C@H:72](O)[C@@H:83]([CH2:63]O)O[C@H:73]2[c:106]5[c:165](O)[cH:95][c:159]4o[c:153]3[cH:103][c:155](O)[c:145](O)[cH:109][c:114]3[c:181](=O)[c:103]4[c:163]5O', '42 46 O 20.29 -10.70 O 15.46 -13.48 O 23.90 -17.00 O 13.01 -6.55 O 15.41 -5.15 O 10.64 -17.72 O 10.64 -14.86 O 20.29 -17.72 O 17.90 -13.48 O 23.90 -12.80 O 21.51 -11.40 C:102002 17.90 -10.70 C:102003 17.90 -9.35 C:102009 15.46 -9.35 C:102008 14.23 -8.63 C:102005 16.64 -7.23 C:5 13.01 -17.72 C:4 17.90 -17.72 C:8 13.01 -14.86 C:106 23.90 -15.60 O 19.09 -12.80 O 21.51 -15.60 O 15.46 -17.72 C:102001 19.09 -11.40 C:102004 16.64 -8.63 C:102007 14.23 -7.23 C:102006 15.41 -6.55 C:6 11.82 -17.00 C:7 11.82 -15.60 C:3 19.09 -17.00 C:1 17.90 -14.86 C:2 19.09 -15.60 C:9 15.46 -14.86 C:10001 14.23 -17.00 C:4001 16.69 -17.00 C:8001 14.23 -15.60 C:9001 16.69 -15.60 C:104 22.70 -13.48 C:103 21.51 -12.80 C:105 22.70 -14.86 C:101 20.29 -14.86 C:102 20.29 -13.48 1 24 2 2 33 2 3 20 1 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 9 31 1 38 10 -2 39 11 -1 12 13 2 12 24 1 13 25 1 14 15 2 14 25 1 15 26 1 16 25 2 16 27 1 17 28 2 17 34 1 18 30 2 18 35 1 19 29 2 19 36 1 40 20 -1 21 24 1 42 21 -2 22 40 1 22 41 1 23 34 1 23 35 1 26 27 2 28 29 1 30 32 1 31 32 2 31 37 1 41 32 -1 33 36 1 33 37 1 34 36 2 35 37 2 38 39 1 38 40 1 39 42 1 41 42 1', '42 46 O 20.29 -10.70 O 15.46 -13.48 O 23.90 -17.00 O 13.01 -6.55 O 15.41 -5.15 O 10.64 -17.72 O 10.64 -14.86 O 20.29 -17.72 O 17.90 -13.48 O 23.90 -12.80 O 21.51 -11.40 C 17.90 -10.70 C 17.90 -9.35 C 15.46 -9.35 C 14.23 -8.63 C 16.64 -7.23 C 13.01 -17.72 C 17.90 -17.72 C 13.01 -14.86 C 23.90 -15.60 O 19.09 -12.80 O 21.51 -15.60 O 15.46 -17.72 C 19.09 -11.40 C 16.64 -8.63 C 14.23 -7.23 C 15.41 -6.55 C 11.82 -17.00 C 11.82 -15.60 C 19.09 -17.00 C 17.90 -14.86 C 19.09 -15.60 C 15.46 -14.86 C 14.23 -17.00 C 16.69 -17.00 C 14.23 -15.60 C 16.69 -15.60 C 22.70 -13.48 C 21.51 -12.80 C 22.70 -14.86 C 20.29 -14.86 C 20.29 -13.48 1 24 2 2 33 2 3 20 1 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 9 31 1 38 10 -2 39 11 -1 12 13 2 12 24 1 13 25 1 14 15 2 14 25 1 15 26 1 16 25 2 16 27 1 17 28 2 17 34 1 18 30 2 18 35 1 19 29 2 19 36 1 40 20 -1 21 24 1 42 21 -2 22 40 1 22 41 1 23 34 1 23 35 1 26 27 2 28 29 1 30 32 1 31 32 2 31 37 1 41 32 -1 33 36 1 33 37 1 34 36 2 35 37 2 38 39 1 38 40 1 39 42 1 41 42 1', '42 46 O 20.29 -10.70 O 15.46 -13.48 O 23.90 -17.00 O 13.01 -6.55 O 15.41 -5.15 O 10.64 -17.72 O 10.64 -14.86 O 20.29 -17.72 O 17.90 -13.48 O 23.90 -12.80 O 21.51 -11.40 C:115 17.90 -10.70 C:147 17.90 -9.35 C:123 15.46 -9.35 C:116 14.23 -8.63 C:115 16.64 -7.23 C:103 13.01 -17.72 C:95 17.90 -17.72 C:109 13.01 -14.86 C:63 23.90 -15.60 O 19.09 -12.80 O 21.51 -15.60 O 15.46 -17.72 C:168 19.09 -11.40 C:128 16.64 -8.63 C:149 14.23 -7.23 C:147 15.41 -6.55 C:155 11.82 -17.00 C:145 11.82 -15.60 C:165 19.09 -17.00 C:163 17.90 -14.86 C:106 19.09 -15.60 C:181 15.46 -14.86 C:153 14.23 -17.00 C:159 16.69 -17.00 C:114 14.23 -15.60 C:103 16.69 -15.60 C:72 22.70 -13.48 C:78 21.51 -12.80 C:83 22.70 -14.86 C:73 20.29 -14.86 C:74 20.29 -13.48 1 24 2 2 33 2 3 20 1 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 9 31 1 38 10 -2 39 11 -1 12 13 2 12 24 1 13 25 1 14 15 2 14 25 1 15 26 1 16 25 2 16 27 1 17 28 2 17 34 1 18 30 2 18 35 1 19 29 2 19 36 1 40 20 -1 21 24 1 42 21 -2 22 40 1 22 41 1 23 34 1 23 35 1 26 27 2 28 29 1 30 32 1 31 32 2 31 37 1 41 32 -1 33 36 1 33 37 1 34 36 2 35 37 2 38 39 1 38 40 1 39 42 1 41 42 1', 'C28H24O14', 584.291, 'M', 'np03_1384_1', 3407, '', '', '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
(13206, '', '2-(2''-O-trans-cinnamoyl)-C-β-D-glucopyranosyl-1,3,6,7-tetrahydroxyxanthone', 'Aromatics', 'Xanthones', '', 'O=[C:102001]([CH:102002]=[CH:102003][c:102004]1[cH:102009][cH:102008][cH:102007][cH:102006][cH:102005]1)O[C@@H:102]2[C@@H:103](O)[C@H:104](O)[C@@H:105]([CH2:106]O)O[C@H:101]2[c:2]5[c:3](O)[cH:4][c:4001]4o[c:10001]3[cH:5][c:6](O)[c:7](O)[cH:8][c:8001]3[c:9](=O)[c:9001]4[c:1]5O', 'O=C(C=Cc1ccccc1)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c5c(O)cc4oc3cc(O)c(O)cc3c(=O)c4c5O', 'O=[C:165]([CH:118]=[CH:144][c:134]1[cH:129][cH:128][cH:130][cH:128][cH:129]1)O[C@@H:72]2[C@@H:76](O)[C@H:71](O)[C@@H:82]([CH2:61]O)O[C@H:71]2[c:106]5[c:164](O)[cH:94][c:156]4o[c:151]3[cH:103][c:154](O)[c:144](O)[cH:108][c:112]3[c:180](=O)[c:102]4[c:162]5O', '40 44 O 20.29 -9.97 O 15.46 -12.75 O 23.90 -16.27 O 10.64 -16.99 O 10.64 -14.13 O 20.29 -16.99 O 17.90 -12.75 O 23.90 -12.07 O 21.51 -10.67 C:102002 17.90 -9.97 C:102003 17.90 -8.62 C:102007 14.23 -6.50 C:102008 14.23 -7.90 C:102006 15.41 -5.82 C:102009 15.46 -8.62 C:102005 16.64 -6.50 C:5 13.01 -16.99 C:4 17.90 -16.99 C:8 13.01 -14.13 C:106 23.90 -14.87 O 19.09 -12.07 O 21.51 -14.87 O 15.46 -16.99 C:102001 19.09 -10.67 C:102004 16.64 -7.90 C:6 11.82 -16.27 C:7 11.82 -14.87 C:3 19.09 -16.27 C:1 17.90 -14.13 C:2 19.09 -14.87 C:9 15.46 -14.13 C:10001 14.23 -16.27 C:4001 16.69 -16.27 C:8001 14.23 -14.87 C:9001 16.69 -14.87 C:104 22.70 -12.75 C:103 21.51 -12.07 C:105 22.70 -14.13 C:101 20.29 -14.13 C:102 20.29 -12.75 1 24 2 2 31 2 3 20 1 4 26 1 5 27 1 6 28 1 7 29 1 36 8 -2 37 9 -1 10 11 2 10 24 1 11 25 1 12 13 1 12 14 2 13 15 2 14 16 1 15 25 1 16 25 2 17 26 2 17 32 1 18 28 2 18 33 1 19 27 2 19 34 1 38 20 -1 21 24 1 40 21 -2 22 38 1 22 39 1 23 32 1 23 33 1 26 27 1 28 30 1 29 30 2 29 35 1 39 30 -1 31 34 1 31 35 1 32 34 2 33 35 2 36 37 1 36 38 1 37 40 1 39 40 1', '40 44 O 20.29 -9.97 O 15.46 -12.75 O 23.90 -16.27 O 10.64 -16.99 O 10.64 -14.13 O 20.29 -16.99 O 17.90 -12.75 O 23.90 -12.07 O 21.51 -10.67 C 17.90 -9.97 C 17.90 -8.62 C 14.23 -6.50 C 14.23 -7.90 C 15.41 -5.82 C 15.46 -8.62 C 16.64 -6.50 C 13.01 -16.99 C 17.90 -16.99 C 13.01 -14.13 C 23.90 -14.87 O 19.09 -12.07 O 21.51 -14.87 O 15.46 -16.99 C 19.09 -10.67 C 16.64 -7.90 C 11.82 -16.27 C 11.82 -14.87 C 19.09 -16.27 C 17.90 -14.13 C 19.09 -14.87 C 15.46 -14.13 C 14.23 -16.27 C 16.69 -16.27 C 14.23 -14.87 C 16.69 -14.87 C 22.70 -12.75 C 21.51 -12.07 C 22.70 -14.13 C 20.29 -14.13 C 20.29 -12.75 1 24 2 2 31 2 3 20 1 4 26 1 5 27 1 6 28 1 7 29 1 36 8 -2 37 9 -1 10 11 2 10 24 1 11 25 1 12 13 1 12 14 2 13 15 2 14 16 1 15 25 1 16 25 2 17 26 2 17 32 1 18 28 2 18 33 1 19 27 2 19 34 1 38 20 -1 21 24 1 40 21 -2 22 38 1 22 39 1 23 32 1 23 33 1 26 27 1 28 30 1 29 30 2 29 35 1 39 30 -1 31 34 1 31 35 1 32 34 2 33 35 2 36 37 1 36 38 1 37 40 1 39 40 1', '40 44 O 20.29 -9.97 O 15.46 -12.75 O 23.90 -16.27 O 10.64 -16.99 O 10.64 -14.13 O 20.29 -16.99 O 17.90 -12.75 O 23.90 -12.07 O 21.51 -10.67 C:118 17.90 -9.97 C:144 17.90 -8.62 C:130 14.23 -6.50 C:128 14.23 -7.90 C:128 15.41 -5.82 C:129 15.46 -8.62 C:129 16.64 -6.50 C:103 13.01 -16.99 C:94 17.90 -16.99 C:108 13.01 -14.13 C:61 23.90 -14.87 O 19.09 -12.07 O 21.51 -14.87 O 15.46 -16.99 C:165 19.09 -10.67 C:134 16.64 -7.90 C:154 11.82 -16.27 C:144 11.82 -14.87 C:164 19.09 -16.27 C:162 17.90 -14.13 C:106 19.09 -14.87 C:180 15.46 -14.13 C:151 14.23 -16.27 C:156 16.69 -16.27 C:112 14.23 -14.87 C:102 16.69 -14.87 C:71 22.70 -12.75 C:76 21.51 -12.07 C:82 22.70 -14.13 C:71 20.29 -14.13 C:72 20.29 -12.75 1 24 2 2 31 2 3 20 1 4 26 1 5 27 1 6 28 1 7 29 1 36 8 -2 37 9 -1 10 11 2 10 24 1 11 25 1 12 13 1 12 14 2 13 15 2 14 16 1 15 25 1 16 25 2 17 26 2 17 32 1 18 28 2 18 33 1 19 27 2 19 34 1 38 20 -1 21 24 1 40 21 -2 22 38 1 22 39 1 23 32 1 23 33 1 26 27 1 28 30 1 29 30 2 29 35 1 39 30 -1 31 34 1 31 35 1 32 34 2 33 35 2 36 37 1 36 38 1 37 40 1 39 40 1', 'C28H24O12', 552.292, 'D', 'np03_1384_2', 3407, '', '', '1', 1, NULL, NULL),
(13207, '', '2-(2''-O-trans-C-β-D-glucopyranosyl-1,3,6,7-tetrahydroxyxanthone', 'Aromatics', 'Xanthones', '', 'O=[C:102001]([CH:102002]=[CH:102003][c:102004]1[cH:102009][cH:102008][c:102007](O)[cH:102006][cH:102005]1)O[C@@H:102]2[C@@H:103](O)[C@H:104](O)[C@@H:105]([CH2:106]O)O[C@H:101]2[c:2]5[c:3](O)[cH:4][c:4001]4o[c:10001]3[cH:5][c:6](O)[c:7](O)[cH:8][c:8001]3[c:9](=O)[c:9001]4[c:1]5O', 'O=C(C=Cc1ccc(O)cc1)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c5c(O)cc4oc3cc(O)c(O)cc3c(=O)c4c5O', 'O=[C:168]([CH:115]=[CH:146][c:127]1[cH:131][cH:117][c:161](O)[cH:117][cH:131]1)O[C@@H:74]2[C@@H:78](O)[C@H:72](O)[C@@H:83]([CH2:63]O)O[C@H:73]2[c:107]5[c:165](O)[cH:94][c:159]4o[c:153]3[cH:103][c:156](O)[c:145](O)[cH:109][c:113]3[c:181](=O)[c:103]4[c:163]5O', '41 45 O 20.28 -10.01 O 15.45 -12.79 O 23.88 -16.31 O 13.00 -5.83 O 10.63 -17.03 O 10.63 -14.17 O 20.28 -17.03 O 17.89 -12.79 O 23.88 -12.11 O 21.49 -10.71 C:102002 17.89 -10.01 C:102003 17.89 -8.66 C:102008 14.22 -7.94 C:102006 15.45 -5.83 C:102009 15.45 -8.66 C:102005 16.63 -6.55 C:5 13.00 -17.03 C:4 17.89 -17.03 C:8 13.00 -14.17 C:106 23.88 -14.91 O 19.08 -12.11 O 21.49 -14.91 O 15.45 -17.03 C:102001 19.08 -10.71 C:102007 14.22 -6.55 C:102004 16.63 -7.94 C:6 11.81 -16.31 C:7 11.81 -14.91 C:3 19.08 -16.31 C:1 17.89 -14.17 C:2 19.08 -14.91 C:9 15.45 -14.17 C:10001 14.22 -16.31 C:4001 16.68 -16.31 C:8001 14.22 -14.91 C:9001 16.68 -14.91 C:104 22.68 -12.79 C:103 21.49 -12.11 C:105 22.68 -14.17 C:101 20.28 -14.17 C:102 20.28 -12.79 1 24 2 2 32 2 3 20 1 4 25 1 5 27 1 6 28 1 7 29 1 8 30 1 37 9 -2 38 10 -1 11 12 2 11 24 1 12 26 1 13 15 2 13 25 1 14 16 1 14 25 2 15 26 1 16 26 2 17 27 2 17 33 1 18 29 2 18 34 1 19 28 2 19 35 1 39 20 -1 21 24 1 41 21 -2 22 39 1 22 40 1 23 33 1 23 34 1 27 28 1 29 31 1 30 31 2 30 36 1 40 31 -1 32 35 1 32 36 1 33 35 2 34 36 2 37 38 1 37 39 1 38 41 1 40 41 1', '41 45 O 20.28 -10.01 O 15.45 -12.79 O 23.88 -16.31 O 13.00 -5.83 O 10.63 -17.03 O 10.63 -14.17 O 20.28 -17.03 O 17.89 -12.79 O 23.88 -12.11 O 21.49 -10.71 C 17.89 -10.01 C 17.89 -8.66 C 14.22 -7.94 C 15.45 -5.83 C 15.45 -8.66 C 16.63 -6.55 C 13.00 -17.03 C 17.89 -17.03 C 13.00 -14.17 C 23.88 -14.91 O 19.08 -12.11 O 21.49 -14.91 O 15.45 -17.03 C 19.08 -10.71 C 14.22 -6.55 C 16.63 -7.94 C 11.81 -16.31 C 11.81 -14.91 C 19.08 -16.31 C 17.89 -14.17 C 19.08 -14.91 C 15.45 -14.17 C 14.22 -16.31 C 16.68 -16.31 C 14.22 -14.91 C 16.68 -14.91 C 22.68 -12.79 C 21.49 -12.11 C 22.68 -14.17 C 20.28 -14.17 C 20.28 -12.79 1 24 2 2 32 2 3 20 1 4 25 1 5 27 1 6 28 1 7 29 1 8 30 1 37 9 -2 38 10 -1 11 12 2 11 24 1 12 26 1 13 15 2 13 25 1 14 16 1 14 25 2 15 26 1 16 26 2 17 27 2 17 33 1 18 29 2 18 34 1 19 28 2 19 35 1 39 20 -1 21 24 1 41 21 -2 22 39 1 22 40 1 23 33 1 23 34 1 27 28 1 29 31 1 30 31 2 30 36 1 40 31 -1 32 35 1 32 36 1 33 35 2 34 36 2 37 38 1 37 39 1 38 41 1 40 41 1', '41 45 O 20.28 -10.01 O 15.45 -12.79 O 23.88 -16.31 O 13.00 -5.83 O 10.63 -17.03 O 10.63 -14.17 O 20.28 -17.03 O 17.89 -12.79 O 23.88 -12.11 O 21.49 -10.71 C:115 17.89 -10.01 C:146 17.89 -8.66 C:117 14.22 -7.94 C:117 15.45 -5.83 C:131 15.45 -8.66 C:131 16.63 -6.55 C:103 13.00 -17.03 C:94 17.89 -17.03 C:109 13.00 -14.17 C:63 23.88 -14.91 O 19.08 -12.11 O 21.49 -14.91 O 15.45 -17.03 C:168 19.08 -10.71 C:161 14.22 -6.55 C:127 16.63 -7.94 C:156 11.81 -16.31 C:145 11.81 -14.91 C:165 19.08 -16.31 C:163 17.89 -14.17 C:107 19.08 -14.91 C:181 15.45 -14.17 C:153 14.22 -16.31 C:159 16.68 -16.31 C:113 14.22 -14.91 C:103 16.68 -14.91 C:72 22.68 -12.79 C:78 21.49 -12.11 C:83 22.68 -14.17 C:73 20.28 -14.17 C:74 20.28 -12.79 1 24 2 2 32 2 3 20 1 4 25 1 5 27 1 6 28 1 7 29 1 8 30 1 37 9 -2 38 10 -1 11 12 2 11 24 1 12 26 1 13 15 2 13 25 1 14 16 1 14 25 2 15 26 1 16 26 2 17 27 2 17 33 1 18 29 2 18 34 1 19 28 2 19 35 1 39 20 -1 21 24 1 41 21 -2 22 39 1 22 40 1 23 33 1 23 34 1 27 28 1 29 31 1 30 31 2 30 36 1 40 31 -1 32 35 1 32 36 1 33 35 2 34 36 2 37 38 1 37 39 1 38 41 1 40 41 1', 'C28H24O13', 568.292, 'M', 'np03_1384_3', 3407, '', '', '1', 1, NULL, NULL),
(13208, '', '2-(2''-O-benzoyl)-C-β-D-glucopyranosyl-1,3,6,7-tetrahydroxyxanthone', 'Aromatics', 'Xanthones', '', 'O=[C:102001](O[C@@H:102]1[C@@H:103](O)[C@H:104](O)[C@@H:105]([CH2:106]O)O[C@H:101]1[c:2]4[c:3](O)[cH:4][c:4001]3o[c:10001]2[cH:5][c:6](O)[c:7](O)[cH:8][c:8001]2[c:9](=O)[c:9001]3[c:1]4O)[c:102002]5[cH:102007][cH:102006][cH:102005][cH:102004][cH:102003]5', 'O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c4c(O)cc3oc2cc(O)c(O)cc2c(=O)c3c4O)c5ccccc5', 'O=[C:165](O[C@@H:73]1[C@@H:76](O)[C@H:71](O)[C@@H:82]([CH2:62]O)O[C@H:71]1[c:106]4[c:164](O)[cH:93][c:156]3o[c:151]2[cH:103][c:154](O)[c:144](O)[cH:108][c:112]2[c:179](=O)[c:103]3[c:162]4O)[c:129]5[cH:129][cH:133][cH:129][cH:129][cH:130]5', '38 42 O 20.28 -8.93 O 15.45 -11.73 O 23.88 -15.24 O 10.63 -15.96 O 10.63 -13.11 O 20.28 -15.96 O 17.89 -11.73 O 23.88 -11.04 O 21.49 -9.64 C:102005 15.45 -7.53 C:102006 15.45 -8.93 C:102004 16.68 -6.84 C:102007 16.68 -9.64 C:102003 17.89 -7.53 C:5 13.00 -15.96 C:4 17.89 -15.96 C:8 13.00 -13.11 C:106 23.88 -13.85 O 19.08 -11.04 O 21.49 -13.85 O 15.45 -15.96 C:102001 19.08 -9.64 C:6 11.80 -15.24 C:7 11.80 -13.85 C:3 19.08 -15.24 C:102002 17.89 -8.93 C:1 17.89 -13.11 C:2 19.08 -13.85 C:9 15.45 -13.11 C:10001 14.22 -15.24 C:4001 16.68 -15.24 C:8001 14.22 -13.85 C:9001 16.68 -13.85 C:105 22.68 -13.11 C:104 22.68 -11.73 C:103 21.49 -11.04 C:101 20.28 -13.11 C:102 20.28 -11.73 1 22 2 2 29 2 3 18 1 4 23 1 5 24 1 6 25 1 7 27 1 35 8 -2 36 9 -1 10 11 1 10 12 2 11 13 2 12 14 1 13 26 1 14 26 2 15 23 2 15 30 1 16 25 2 16 31 1 17 24 2 17 32 1 34 18 -1 19 22 1 38 19 -2 20 34 1 20 37 1 21 30 1 21 31 1 22 26 1 23 24 1 25 28 1 27 28 2 27 33 1 37 28 -1 29 32 1 29 33 1 30 32 2 31 33 2 34 35 1 35 36 1 36 38 1 37 38 1', '38 42 O 20.28 -8.93 O 15.45 -11.73 O 23.88 -15.24 O 10.63 -15.96 O 10.63 -13.11 O 20.28 -15.96 O 17.89 -11.73 O 23.88 -11.04 O 21.49 -9.64 C 15.45 -7.53 C 15.45 -8.93 C 16.68 -6.84 C 16.68 -9.64 C 17.89 -7.53 C 13.00 -15.96 C 17.89 -15.96 C 13.00 -13.11 C 23.88 -13.85 O 19.08 -11.04 O 21.49 -13.85 O 15.45 -15.96 C 19.08 -9.64 C 11.80 -15.24 C 11.80 -13.85 C 19.08 -15.24 C 17.89 -8.93 C 17.89 -13.11 C 19.08 -13.85 C 15.45 -13.11 C 14.22 -15.24 C 16.68 -15.24 C 14.22 -13.85 C 16.68 -13.85 C 22.68 -13.11 C 22.68 -11.73 C 21.49 -11.04 C 20.28 -13.11 C 20.28 -11.73 1 22 2 2 29 2 3 18 1 4 23 1 5 24 1 6 25 1 7 27 1 35 8 -2 36 9 -1 10 11 1 10 12 2 11 13 2 12 14 1 13 26 1 14 26 2 15 23 2 15 30 1 16 25 2 16 31 1 17 24 2 17 32 1 34 18 -1 19 22 1 38 19 -2 20 34 1 20 37 1 21 30 1 21 31 1 22 26 1 23 24 1 25 28 1 27 28 2 27 33 1 37 28 -1 29 32 1 29 33 1 30 32 2 31 33 2 34 35 1 35 36 1 36 38 1 37 38 1', '38 42 O 20.28 -8.93 O 15.45 -11.73 O 23.88 -15.24 O 10.63 -15.96 O 10.63 -13.11 O 20.28 -15.96 O 17.89 -11.73 O 23.88 -11.04 O 21.49 -9.64 C:129 15.45 -7.53 C:133 15.45 -8.93 C:129 16.68 -6.84 C:129 16.68 -9.64 C:130 17.89 -7.53 C:103 13.00 -15.96 C:93 17.89 -15.96 C:108 13.00 -13.11 C:62 23.88 -13.85 O 19.08 -11.04 O 21.49 -13.85 O 15.45 -15.96 C:165 19.08 -9.64 C:154 11.80 -15.24 C:144 11.80 -13.85 C:164 19.08 -15.24 C:129 17.89 -8.93 C:162 17.89 -13.11 C:106 19.08 -13.85 C:179 15.45 -13.11 C:151 14.22 -15.24 C:156 16.68 -15.24 C:112 14.22 -13.85 C:103 16.68 -13.85 C:82 22.68 -13.11 C:71 22.68 -11.73 C:76 21.49 -11.04 C:71 20.28 -13.11 C:73 20.28 -11.73 1 22 2 2 29 2 3 18 1 4 23 1 5 24 1 6 25 1 7 27 1 35 8 -2 36 9 -1 10 11 1 10 12 2 11 13 2 12 14 1 13 26 1 14 26 2 15 23 2 15 30 1 16 25 2 16 31 1 17 24 2 17 32 1 34 18 -1 19 22 1 38 19 -2 20 34 1 20 37 1 21 30 1 21 31 1 22 26 1 23 24 1 25 28 1 27 28 2 27 33 1 37 28 -1 29 32 1 29 33 1 30 32 2 31 33 2 34 35 1 35 36 1 36 38 1 37 38 1', 'C26H22O12', 526.271, 'D', 'np03_1384_5', 3407, '', '', '1', 1, NULL, NULL),
(13209, 'Nigrolineaxanthone J', '', 'Aromatics', 'Xanthones', '', '[CH3:205][C:203]([CH3:204])=[CH:202][CH2:201][c:8]3[cH:7][cH:6][c:5](O)[c:10001]4o[c:4001]2[cH:4][c:3]1O[C:103]([CH3:104])([CH3:105])[CH2:102][CH2:101][c:2]1[c:1](O)[c:9001]2[c:9](=O)[c:8001]34', 'CC(C)=CCc3ccc(O)c4oc2cc1OC(C)(C)CCc1c(O)c2c(=O)c34', '[CH3:26][C:133]([CH3:18])=[CH:123][CH2:33][c:135]3[cH:125][cH:119][c:143](O)[c:145]4o[c:154]2[cH:94][c:161]1O[C:76]([CH3:27])([CH3:27])[CH2:32][CH2:16][c:104]1[c:161](O)[c:103]2[c:183](=O)[c:118]34', '28 31 C:205 11.11 -7.20 C:204 13.49 -7.20 C:104 23.38 -13.20 C:105 22.35 -14.90 O 15.95 -10.02 O 13.43 -15.62 O 18.41 -10.02 C:202 12.31 -9.32 C:6 12.31 -13.54 C:7 12.31 -12.12 C:4 18.41 -14.22 C:201 13.49 -10.02 C:101 20.79 -11.42 C:102 22.02 -12.12 O 20.79 -14.22 O 15.95 -14.22 C:203 12.31 -7.91 C:5 13.43 -14.22 C:8 13.49 -11.42 C:1 18.41 -11.42 C:3 19.58 -13.54 C:2 19.58 -12.12 C:9 15.95 -11.42 C:4001 17.18 -13.54 C:10001 14.72 -13.54 C:8001 14.72 -12.12 C:9001 17.18 -12.12 C:103 22.02 -13.54 1 17 1 2 17 1 3 28 1 4 28 1 5 23 2 6 18 1 7 20 1 8 12 1 8 17 2 9 10 1 9 18 2 10 19 2 11 21 2 11 24 1 12 19 1 13 14 1 13 22 1 14 28 1 15 21 1 15 28 1 16 24 1 16 25 1 18 25 1 19 26 1 20 22 2 20 27 1 21 22 1 23 26 1 23 27 1 24 27 2 25 26 2', '28 31 C 11.11 -7.20 C 13.49 -7.20 C 23.38 -13.20 C 22.35 -14.90 O 15.95 -10.02 O 13.43 -15.62 O 18.41 -10.02 C 12.31 -9.32 C 12.31 -13.54 C 12.31 -12.12 C 18.41 -14.22 C 13.49 -10.02 C 20.79 -11.42 C 22.02 -12.12 O 20.79 -14.22 O 15.95 -14.22 C 12.31 -7.91 C 13.43 -14.22 C 13.49 -11.42 C 18.41 -11.42 C 19.58 -13.54 C 19.58 -12.12 C 15.95 -11.42 C 17.18 -13.54 C 14.72 -13.54 C 14.72 -12.12 C 17.18 -12.12 C 22.02 -13.54 1 17 1 2 17 1 3 28 1 4 28 1 5 23 2 6 18 1 7 20 1 8 12 1 8 17 2 9 10 1 9 18 2 10 19 2 11 21 2 11 24 1 12 19 1 13 14 1 13 22 1 14 28 1 15 21 1 15 28 1 16 24 1 16 25 1 18 25 1 19 26 1 20 22 2 20 27 1 21 22 1 23 26 1 23 27 1 24 27 2 25 26 2', '28 31 C:26 11.11 -7.20 C:18 13.49 -7.20 C:27 23.38 -13.20 C:27 22.35 -14.90 O 15.95 -10.02 O 13.43 -15.62 O 18.41 -10.02 C:123 12.31 -9.32 C:119 12.31 -13.54 C:125 12.31 -12.12 C:94 18.41 -14.22 C:33 13.49 -10.02 C:16 20.79 -11.42 C:32 22.02 -12.12 O 20.79 -14.22 O 15.95 -14.22 C:133 12.31 -7.91 C:143 13.43 -14.22 C:135 13.49 -11.42 C:161 18.41 -11.42 C:161 19.58 -13.54 C:104 19.58 -12.12 C:183 15.95 -11.42 C:154 17.18 -13.54 C:145 14.72 -13.54 C:118 14.72 -12.12 C:103 17.18 -12.12 C:76 22.02 -13.54 1 17 1 2 17 1 3 28 1 4 28 1 5 23 2 6 18 1 7 20 1 8 12 1 8 17 2 9 10 1 9 18 2 10 19 2 11 21 2 11 24 1 12 19 1 13 14 1 13 22 1 14 28 1 15 21 1 15 28 1 16 24 1 16 25 1 18 25 1 19 26 1 20 22 2 20 27 1 21 22 1 23 26 1 23 27 1 24 27 2 25 26 2', 'C23H24O5', 380.243, 'C', 'np03_1531_1', 3408, '', '', '1', 1, NULL, NULL),
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(13217, 'Nigrolineaxanthone R', '', 'Aromatics', 'Xanthones', '', '[CH3:205][C:203]([CH3:204])(O)[CH2:202][CH2:201][c:4]3[c:3]1O[C:103]([CH3:104])([CH3:105])[CH2:102][CH2:101][c:2]1[c:1](O)[c:9001]4[c:9](=O)[c:8001]2[cH:8][cH:7][cH:6][c:5](O)[c:10001]2o[c:4001]34', 'CC(C)(O)CCc3c1OC(C)(C)CCc1c(O)c4c(=O)c2cccc(O)c2oc34', '[CH3:29][C:71]([CH3:29])(O)[CH2:41][CH2:17][c:108]3[c:161]1O[C:72]([CH3:29])([CH3:29])[CH2:42][CH2:17][c:111]1[c:158](O)[c:103]4[c:181](=O)[c:121]2[cH:116][cH:124][cH:120][c:145](O)[c:145]2o[c:153]34', '29 32 C:205 17.77 -15.28 C:204 20.21 -15.28 C:104 22.78 -10.06 C:105 21.77 -11.76 O 15.33 -6.89 O 12.81 -12.47 O 17.77 -6.89 O 18.98 -15.99 C:7 11.69 -9.00 C:6 11.69 -10.40 C:8 12.87 -8.30 C:101 20.21 -8.30 C:201 17.77 -12.47 C:202 18.98 -13.17 C:102 21.42 -9.00 O 20.21 -11.08 O 15.33 -11.08 C:5 12.81 -11.08 C:1 17.77 -8.30 C:2 18.98 -9.00 C:3 18.98 -10.40 C:4 17.77 -11.08 C:9 15.33 -8.30 C:8001 14.10 -9.00 C:10001 14.10 -10.40 C:4001 16.57 -10.40 C:9001 16.57 -9.00 C:203 18.98 -14.59 C:103 21.42 -10.40 1 28 1 2 28 1 3 29 1 4 29 1 5 23 2 6 18 1 7 19 1 8 28 1 9 10 1 9 11 2 10 18 2 11 24 1 12 15 1 12 20 1 13 14 1 13 22 1 14 28 1 15 29 1 16 21 1 16 29 1 17 25 1 17 26 1 18 25 1 19 20 2 19 27 1 20 21 1 21 22 2 22 26 1 23 24 1 23 27 1 24 25 2 26 27 2', '29 32 C 17.77 -15.28 C 20.21 -15.28 C 22.78 -10.06 C 21.77 -11.76 O 15.33 -6.89 O 12.81 -12.47 O 17.77 -6.89 O 18.98 -15.99 C 11.69 -9.00 C 11.69 -10.40 C 12.87 -8.30 C 20.21 -8.30 C 17.77 -12.47 C 18.98 -13.17 C 21.42 -9.00 O 20.21 -11.08 O 15.33 -11.08 C 12.81 -11.08 C 17.77 -8.30 C 18.98 -9.00 C 18.98 -10.40 C 17.77 -11.08 C 15.33 -8.30 C 14.10 -9.00 C 14.10 -10.40 C 16.57 -10.40 C 16.57 -9.00 C 18.98 -14.59 C 21.42 -10.40 1 28 1 2 28 1 3 29 1 4 29 1 5 23 2 6 18 1 7 19 1 8 28 1 9 10 1 9 11 2 10 18 2 11 24 1 12 15 1 12 20 1 13 14 1 13 22 1 14 28 1 15 29 1 16 21 1 16 29 1 17 25 1 17 26 1 18 25 1 19 20 2 19 27 1 20 21 1 21 22 2 22 26 1 23 24 1 23 27 1 24 25 2 26 27 2', '29 32 C:29 17.77 -15.28 C:29 20.21 -15.28 C:29 22.78 -10.06 C:29 21.77 -11.76 O 15.33 -6.89 O 12.81 -12.47 O 17.77 -6.89 O 18.98 -15.99 C:124 11.69 -9.00 C:120 11.69 -10.40 C:116 12.87 -8.30 C:17 20.21 -8.30 C:17 17.77 -12.47 C:41 18.98 -13.17 C:42 21.42 -9.00 O 20.21 -11.08 O 15.33 -11.08 C:145 12.81 -11.08 C:158 17.77 -8.30 C:111 18.98 -9.00 C:161 18.98 -10.40 C:108 17.77 -11.08 C:181 15.33 -8.30 C:121 14.10 -9.00 C:145 14.10 -10.40 C:153 16.57 -10.40 C:103 16.57 -9.00 C:71 18.98 -14.59 C:72 21.42 -10.40 1 28 1 2 28 1 3 29 1 4 29 1 5 23 2 6 18 1 7 19 1 8 28 1 9 10 1 9 11 2 10 18 2 11 24 1 12 15 1 12 20 1 13 14 1 13 22 1 14 28 1 15 29 1 16 21 1 16 29 1 17 25 1 17 26 1 18 25 1 19 20 2 19 27 1 20 21 1 21 22 2 22 26 1 23 24 1 23 27 1 24 25 2 26 27 2', 'C23H26O6', 398.242, 'C', 'np03_1531_9', 3408, '', '', '1', 1, NULL, NULL),
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(13219, 'Nigrolineaquinone A', '', 'Aromatics', 'Benzoquinones', '', '[CH3:3501][C:3015]([CH3:3016])=[CH:3014][CH2:3013][CH2:3012][C:3011]([CH3:3101])=[CH:3010][CH2:3009][CH2:3008][C:3007]([CH3:3701])=[CH:3006][CH2:3005][CH2:3004][C:3003]([CH3:3301])=[CH:3002][CH2:3001][c:3]1[c:2](O)[c:1](=O)[cH:6][c:5]([CH3:5001])[c:4]1=O', 'CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c(=O)cc(C)c1=O', '[CH3:16][C:131]([CH3:26])=[CH:124][CH2:27][CH2:40][C:135]([CH3:16])=[CH:124][CH2:27][CH2:40][C:135]([CH3:18])=[CH:124][CH2:27][CH2:40][C:137]([CH3:16])=[CH:120][CH2:22][c:121]1[c:151](O)[c:183](=O)[cH:128][c:149]([CH3:17])[c:187]1=O', '30 30 C:3501 27.55 -14.27 C:3016 28.77 -12.17 C:3101 22.70 -14.27 C:3701 17.86 -14.27 C:3301 13.03 -14.20 C:5001 5.77 -12.82 O 8.18 -8.58 O 8.18 -14.20 O 10.60 -10.00 C:3014 26.34 -12.17 C:3010 21.50 -12.17 C:3006 16.66 -12.17 C:3002 11.83 -12.11 C:6 6.97 -10.71 C:3013 25.12 -12.88 C:3009 20.28 -12.88 C:3005 15.44 -12.82 C:3001 10.60 -12.82 C:3012 23.93 -12.17 C:3008 19.08 -12.17 C:3004 14.24 -12.11 C:3015 27.55 -12.88 C:3011 22.70 -12.88 C:3007 17.86 -12.88 C:3003 13.03 -12.82 C:5 6.97 -12.11 C:2 9.39 -10.71 C:3 9.39 -12.11 C:1 8.18 -10.00 C:4 8.18 -12.82 1 22 1 2 22 1 3 23 1 4 24 1 5 25 1 6 26 1 7 29 2 8 30 2 9 27 1 10 15 1 10 22 2 11 16 1 11 23 2 12 17 1 12 24 2 13 18 1 13 25 2 14 26 2 14 29 1 15 19 1 16 20 1 17 21 1 18 28 1 19 23 1 20 24 1 21 25 1 26 30 1 27 28 2 27 29 1 28 30 1', '30 30 C 27.55 -14.27 C 28.77 -12.17 C 22.70 -14.27 C 17.86 -14.27 C 13.03 -14.20 C 5.77 -12.82 O 8.18 -8.58 O 8.18 -14.20 O 10.60 -10.00 C 26.34 -12.17 C 21.50 -12.17 C 16.66 -12.17 C 11.83 -12.11 C 6.97 -10.71 C 25.12 -12.88 C 20.28 -12.88 C 15.44 -12.82 C 10.60 -12.82 C 23.93 -12.17 C 19.08 -12.17 C 14.24 -12.11 C 27.55 -12.88 C 22.70 -12.88 C 17.86 -12.88 C 13.03 -12.82 C 6.97 -12.11 C 9.39 -10.71 C 9.39 -12.11 C 8.18 -10.00 C 8.18 -12.82 1 22 1 2 22 1 3 23 1 4 24 1 5 25 1 6 26 1 7 29 2 8 30 2 9 27 1 10 15 1 10 22 2 11 16 1 11 23 2 12 17 1 12 24 2 13 18 1 13 25 2 14 26 2 14 29 1 15 19 1 16 20 1 17 21 1 18 28 1 19 23 1 20 24 1 21 25 1 26 30 1 27 28 2 27 29 1 28 30 1', '30 30 C:16 27.55 -14.27 C:26 28.77 -12.17 C:16 22.70 -14.27 C:18 17.86 -14.27 C:16 13.03 -14.20 C:17 5.77 -12.82 O 8.18 -8.58 O 8.18 -14.20 O 10.60 -10.00 C:124 26.34 -12.17 C:124 21.50 -12.17 C:124 16.66 -12.17 C:120 11.83 -12.11 C:128 6.97 -10.71 C:27 25.12 -12.88 C:27 20.28 -12.88 C:27 15.44 -12.82 C:22 10.60 -12.82 C:40 23.93 -12.17 C:40 19.08 -12.17 C:40 14.24 -12.11 C:131 27.55 -12.88 C:135 22.70 -12.88 C:135 17.86 -12.88 C:137 13.03 -12.82 C:149 6.97 -12.11 C:151 9.39 -10.71 C:121 9.39 -12.11 C:183 8.18 -10.00 C:187 8.18 -12.82 1 22 1 2 22 1 3 23 1 4 24 1 5 25 1 6 26 1 7 29 2 8 30 2 9 27 1 10 15 1 10 22 2 11 16 1 11 23 2 12 17 1 12 24 2 13 18 1 13 25 2 14 26 2 14 29 1 15 19 1 16 20 1 17 21 1 18 28 1 19 23 1 20 24 1 21 25 1 26 30 1 27 28 2 27 29 1 28 30 1', 'C27H38O3', 410.287, 'C', 'np03_1531_11', 3408, '', '', '1', 1, NULL, NULL),
(13220, 'Nigrolineaisoflavone A', '', 'Chromans', 'Chromones', '', 'O=[c:4]2[c:3]([C@H:101]1O[CH2:104][CH2:103][C@@H:102]1O)[cH:2]o[c:9]3[cH:8][c:7](O)[cH:6][c:5](O)[c:10]23', 'O=c2c([C@H]1OCC[C@@H]1O)coc3cc(O)cc(O)c23', 'O=[c:183]2[c:124]([C@H:83]1O[CH2:68][CH2:34][C@@H:77]1O)[cH:155]o[c:160]3[cH:95][c:166](O)[cH:100][c:164](O)[c:106]23', '19 21 O 17.37 -13.39 O 12.52 -9.19 O 14.96 -13.39 O 21.31 -10.05 C:2 18.58 -9.89 C:6 13.73 -11.29 C:8 14.96 -9.19 C:104 21.31 -13.68 C:103 22.01 -12.46 O 19.94 -13.39 O 17.37 -9.19 C:7 13.73 -9.89 C:5 14.96 -11.99 C:3 18.58 -11.29 C:4 17.37 -11.99 C:9 16.16 -9.89 C:10 16.16 -11.29 C:102 21.07 -11.42 C:101 19.79 -11.99 1 15 2 2 12 1 3 13 1 18 4 -1 5 11 1 5 14 2 6 12 1 6 13 2 7 12 2 7 16 1 8 9 1 8 10 1 9 18 1 10 19 1 11 16 1 13 17 1 14 15 1 19 14 -2 15 17 1 16 17 2 18 19 1', '19 21 O 17.37 -13.39 O 12.52 -9.19 O 14.96 -13.39 O 21.31 -10.05 C 18.58 -9.89 C 13.73 -11.29 C 14.96 -9.19 C 21.31 -13.68 C 22.01 -12.46 O 19.94 -13.39 O 17.37 -9.19 C 13.73 -9.89 C 14.96 -11.99 C 18.58 -11.29 C 17.37 -11.99 C 16.16 -9.89 C 16.16 -11.29 C 21.07 -11.42 C 19.79 -11.99 1 15 2 2 12 1 3 13 1 18 4 -1 5 11 1 5 14 2 6 12 1 6 13 2 7 12 2 7 16 1 8 9 1 8 10 1 9 18 1 10 19 1 11 16 1 13 17 1 14 15 1 19 14 -2 15 17 1 16 17 2 18 19 1', '19 21 O 17.37 -13.39 O 12.52 -9.19 O 14.96 -13.39 O 21.31 -10.05 C:155 18.58 -9.89 C:100 13.73 -11.29 C:95 14.96 -9.19 C:68 21.31 -13.68 C:34 22.01 -12.46 O 19.94 -13.39 O 17.37 -9.19 C:166 13.73 -9.89 C:164 14.96 -11.99 C:124 18.58 -11.29 C:183 17.37 -11.99 C:160 16.16 -9.89 C:106 16.16 -11.29 C:77 21.07 -11.42 C:83 19.79 -11.99 1 15 2 2 12 1 3 13 1 18 4 -1 5 11 1 5 14 2 6 12 1 6 13 2 7 12 2 7 16 1 8 9 1 8 10 1 9 18 1 10 19 1 11 16 1 13 17 1 14 15 1 19 14 -2 15 17 1 16 17 2 18 19 1', 'C13H12O6', 264.135, 'A', 'np03_1531_12', 3408, '', '', '1', 1, NULL, NULL),
(13221, '6-O-Methyl-2-deprenylrheediaxanthone B', '', 'Aromatics', 'Xanthones', '', '[CH3:6001]O[c:6]4[cH:7][cH:8][c:8001]3[c:9](=O)[c:9001]2[c:1](O)[cH:2][c:3]1O[CH:102]([CH3:103])[C:101]([CH3:105])([CH3:104])[c:4]1[c:4001]2o[c:10001]3[c:5]4O', 'COc4ccc3c(=O)c2c(O)cc1OC(C)C(C)(C)c1c2oc3c4O', '[CH3:57]O[c:152]4[cH:113][cH:117][c:115]3[c:179](=O)[c:107]2[c:165](O)[cH:94][c:163]1O[CH:91]([CH3:15])[C:77]([CH3:22])([CH3:26])[c:113]1[c:150]2o[c:144]3[c:133]4O', '25 28 C:6001 11.84 -11.54 C:103 22.66 -14.91 C:105 19.25 -13.96 C:104 20.28 -14.91 O 17.90 -7.95 O 20.28 -7.95 O 15.44 -13.57 C:7 14.28 -10.06 C:8 15.44 -9.35 C:2 21.52 -10.06 O 13.08 -12.21 O 22.56 -12.42 O 17.90 -12.16 C:1 20.28 -9.35 C:6 14.28 -11.48 C:3 21.52 -11.48 C:5 15.44 -12.16 C:4 20.28 -12.16 C:9 17.90 -9.35 C:8001 16.69 -10.06 C:10001 16.69 -11.48 C:4001 19.11 -11.48 C:9001 19.11 -10.06 C:102 21.97 -13.71 C:101 20.59 -13.57 1 11 1 2 24 1 3 25 1 4 25 1 5 19 2 6 14 1 7 17 1 8 9 1 8 15 2 9 20 2 10 14 1 10 16 2 11 15 1 12 16 1 12 24 1 13 21 1 13 22 1 14 23 2 15 17 1 16 18 1 17 21 2 18 22 2 18 25 1 19 20 1 19 23 1 20 21 1 22 23 1 24 25 1', '25 28 C 11.84 -11.54 C 22.66 -14.91 C 19.25 -13.96 C 20.28 -14.91 O 17.90 -7.95 O 20.28 -7.95 O 15.44 -13.57 C 14.28 -10.06 C 15.44 -9.35 C 21.52 -10.06 O 13.08 -12.21 O 22.56 -12.42 O 17.90 -12.16 C 20.28 -9.35 C 14.28 -11.48 C 21.52 -11.48 C 15.44 -12.16 C 20.28 -12.16 C 17.90 -9.35 C 16.69 -10.06 C 16.69 -11.48 C 19.11 -11.48 C 19.11 -10.06 C 21.97 -13.71 C 20.59 -13.57 1 11 1 2 24 1 3 25 1 4 25 1 5 19 2 6 14 1 7 17 1 8 9 1 8 15 2 9 20 2 10 14 1 10 16 2 11 15 1 12 16 1 12 24 1 13 21 1 13 22 1 14 23 2 15 17 1 16 18 1 17 21 2 18 22 2 18 25 1 19 20 1 19 23 1 20 21 1 22 23 1 24 25 1', '25 28 C:57 11.84 -11.54 C:15 22.66 -14.91 C:22 19.25 -13.96 C:26 20.28 -14.91 O 17.90 -7.95 O 20.28 -7.95 O 15.44 -13.57 C:113 14.28 -10.06 C:117 15.44 -9.35 C:94 21.52 -10.06 O 13.08 -12.21 O 22.56 -12.42 O 17.90 -12.16 C:165 20.28 -9.35 C:152 14.28 -11.48 C:163 21.52 -11.48 C:133 15.44 -12.16 C:113 20.28 -12.16 C:179 17.90 -9.35 C:115 16.69 -10.06 C:144 16.69 -11.48 C:150 19.11 -11.48 C:107 19.11 -10.06 C:91 21.97 -13.71 C:77 20.59 -13.57 1 11 1 2 24 1 3 25 1 4 25 1 5 19 2 6 14 1 7 17 1 8 9 1 8 15 2 9 20 2 10 14 1 10 16 2 11 15 1 12 16 1 12 24 1 13 21 1 13 22 1 14 23 2 15 17 1 16 18 1 17 21 2 18 22 2 18 25 1 19 20 1 19 23 1 20 21 1 22 23 1 24 25 1', 'C19H18O6', 342.2, 'C', 'np04_707_1', 3409, '', '', '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
(13222, 'Vieillardixanthone', '', 'Aromatics', 'Xanthones', '', '[CH2:105]=[C:101]([c:4]2[c:3](O[CH3:3001])[cH:2][c:1](O)[c:9001]3[c:9](=O)[c:8001]1[cH:8][cH:7][c:6](O)[c:5](O)[c:10001]1o[c:4001]23)[CH:102]([CH3:103])[CH3:104]', 'C=C(c2c(OC)cc(O)c3c(=O)c1ccc(O)c(O)c1oc23)C(C)C', '[CH2:115]=[C:147]([c:112]2[c:165](O[CH3:56])[cH:95][c:164](O)[c:103]3[c:180](=O)[c:119]1[cH:117][cH:113][c:148](O)[c:134](O)[c:144]1o[c:154]23)[CH:35]([CH3:22])[CH3:22]', '25 27 C:105 20.89 -13.89 C:3001 22.06 -13.19 C:103 18.48 -15.29 C:104 17.26 -13.19 O 17.26 -7.58 O 12.43 -11.84 O 19.68 -7.58 O 14.80 -13.19 C:7 13.63 -9.70 C:8 14.80 -8.99 C:2 20.89 -9.70 O 22.06 -11.84 O 17.26 -11.84 C:101 19.68 -13.19 C:6 13.63 -11.11 C:1 19.68 -8.99 C:3 20.89 -11.11 C:5 14.80 -11.84 C:4 19.68 -11.84 C:9 17.26 -8.99 C:8001 16.04 -9.70 C:10001 16.04 -11.11 C:4001 18.48 -11.11 C:9001 18.48 -9.70 C:102 18.48 -13.89 1 14 2 2 12 1 3 25 1 4 25 1 5 20 2 6 15 1 7 16 1 8 18 1 9 10 1 9 15 2 10 21 2 11 16 2 11 17 1 12 17 1 13 22 1 13 23 1 14 19 1 14 25 1 15 18 1 16 24 1 17 19 2 18 22 2 19 23 1 20 21 1 20 24 1 21 22 1 23 24 2', '25 27 C 20.89 -13.89 C 22.06 -13.19 C 18.48 -15.29 C 17.26 -13.19 O 17.26 -7.58 O 12.43 -11.84 O 19.68 -7.58 O 14.80 -13.19 C 13.63 -9.70 C 14.80 -8.99 C 20.89 -9.70 O 22.06 -11.84 O 17.26 -11.84 C 19.68 -13.19 C 13.63 -11.11 C 19.68 -8.99 C 20.89 -11.11 C 14.80 -11.84 C 19.68 -11.84 C 17.26 -8.99 C 16.04 -9.70 C 16.04 -11.11 C 18.48 -11.11 C 18.48 -9.70 C 18.48 -13.89 1 14 2 2 12 1 3 25 1 4 25 1 5 20 2 6 15 1 7 16 1 8 18 1 9 10 1 9 15 2 10 21 2 11 16 2 11 17 1 12 17 1 13 22 1 13 23 1 14 19 1 14 25 1 15 18 1 16 24 1 17 19 2 18 22 2 19 23 1 20 21 1 20 24 1 21 22 1 23 24 2', '25 27 C:115 20.89 -13.89 C:56 22.06 -13.19 C:22 18.48 -15.29 C:22 17.26 -13.19 O 17.26 -7.58 O 12.43 -11.84 O 19.68 -7.58 O 14.80 -13.19 C:113 13.63 -9.70 C:117 14.80 -8.99 C:95 20.89 -9.70 O 22.06 -11.84 O 17.26 -11.84 C:147 19.68 -13.19 C:148 13.63 -11.11 C:164 19.68 -8.99 C:165 20.89 -11.11 C:134 14.80 -11.84 C:112 19.68 -11.84 C:180 17.26 -8.99 C:119 16.04 -9.70 C:144 16.04 -11.11 C:154 18.48 -11.11 C:103 18.48 -9.70 C:35 18.48 -13.89 1 14 2 2 12 1 3 25 1 4 25 1 5 20 2 6 15 1 7 16 1 8 18 1 9 10 1 9 15 2 10 21 2 11 16 2 11 17 1 12 17 1 13 22 1 13 23 1 14 19 1 14 25 1 15 18 1 16 24 1 17 19 2 18 22 2 19 23 1 20 21 1 20 24 1 21 22 1 23 24 2', 'C19H18O6', 342.2, 'C', 'np04_707_2', 3409, '', '', '1', 1, NULL, NULL),
(13223, '', '1,3,5-Trihydroxy-2-(2'',2''-dimethyl-4''-isopropenyl)cyclopentanylxanthone', 'Aromatics', 'Xanthones', '', '[H][C@:101]4([c:2]3[c:3](O)[cH:4][c:4001]2o[c:10001]1[c:5](O)[cH:6][cH:7][cH:8][c:8001]1[c:9](=O)[c:9001]2[c:1]3O)[CH2:105][C@H:104]([C:106](=[CH2:107])[CH3:108])[CH2:103][C@@:102]4([CH3:109])[CH3:110]', '[H][C@]4(c3c(O)cc2oc1c(O)cccc1c(=O)c2c3O)C[C@H](C(=C)C)C[C@@]4(C)C', '[H][C@:45]4([c:112]3[c:167](O)[cH:95][c:157]2o[c:147]1[c:147](O)[cH:121][cH:125][cH:117][c:123]1[c:182](=O)[c:104]2[c:164]3O)[CH2:34][C@H:45]([C:151](=[CH2:108])[CH3:21])[CH2:49][C@@:46]4([CH3:31])[CH3:25]', '29 32 H 18.45 -10.21 C:107 23.50 -11.70 C:108 23.75 -9.25 C:109 19.35 -7.91 C:110 18.05 -9.39 O 14.37 -9.30 O 19.27 -13.56 O 11.89 -14.96 O 16.83 -9.30 C:7 10.71 -11.44 C:6 10.71 -12.87 C:8 11.89 -10.72 C:4 16.83 -13.56 C:103 20.81 -9.02 C:105 20.57 -11.30 O 14.37 -13.56 C:106 22.92 -10.39 C:3 18.05 -12.87 C:5 11.89 -13.56 C:1 16.83 -10.72 C:2 18.05 -11.44 C:9 14.37 -10.72 C:4001 15.61 -12.87 C:8001 13.15 -11.44 C:10001 13.15 -12.87 C:9001 15.61 -11.44 C:104 21.53 -10.21 C:102 19.43 -9.30 C:101 19.27 -10.72 29 1 -1 2 17 2 3 17 1 28 4 -1 28 5 -2 6 22 2 7 18 1 8 19 1 9 20 1 10 11 2 10 12 1 11 19 1 12 24 2 13 18 2 13 23 1 14 27 1 14 28 1 15 27 1 15 29 1 16 23 1 16 25 1 27 17 -1 18 21 1 19 25 2 20 21 2 20 26 1 21 29 1 22 24 1 22 26 1 23 26 2 24 25 1 28 29 1', '29 32 H 18.45 -10.21 C 23.50 -11.70 C 23.75 -9.25 C 19.35 -7.91 C 18.05 -9.39 O 14.37 -9.30 O 19.27 -13.56 O 11.89 -14.96 O 16.83 -9.30 C 10.71 -11.44 C 10.71 -12.87 C 11.89 -10.72 C 16.83 -13.56 C 20.81 -9.02 C 20.57 -11.30 O 14.37 -13.56 C 22.92 -10.39 C 18.05 -12.87 C 11.89 -13.56 C 16.83 -10.72 C 18.05 -11.44 C 14.37 -10.72 C 15.61 -12.87 C 13.15 -11.44 C 13.15 -12.87 C 15.61 -11.44 C 21.53 -10.21 C 19.43 -9.30 C 19.27 -10.72 29 1 -1 2 17 2 3 17 1 28 4 -1 28 5 -2 6 22 2 7 18 1 8 19 1 9 20 1 10 11 2 10 12 1 11 19 1 12 24 2 13 18 2 13 23 1 14 27 1 14 28 1 15 27 1 15 29 1 16 23 1 16 25 1 27 17 -1 18 21 1 19 25 2 20 21 2 20 26 1 21 29 1 22 24 1 22 26 1 23 26 2 24 25 1 28 29 1', '29 32 H 18.45 -10.21 C:108 23.50 -11.70 C:21 23.75 -9.25 C:31 19.35 -7.91 C:25 18.05 -9.39 O 14.37 -9.30 O 19.27 -13.56 O 11.89 -14.96 O 16.83 -9.30 C:125 10.71 -11.44 C:121 10.71 -12.87 C:117 11.89 -10.72 C:95 16.83 -13.56 C:49 20.81 -9.02 C:34 20.57 -11.30 O 14.37 -13.56 C:151 22.92 -10.39 C:167 18.05 -12.87 C:147 11.89 -13.56 C:164 16.83 -10.72 C:112 18.05 -11.44 C:182 14.37 -10.72 C:157 15.61 -12.87 C:123 13.15 -11.44 C:147 13.15 -12.87 C:104 15.61 -11.44 C:45 21.53 -10.21 C:46 19.43 -9.30 C:45 19.27 -10.72 29 1 -1 2 17 2 3 17 1 28 4 -1 28 5 -2 6 22 2 7 18 1 8 19 1 9 20 1 10 11 2 10 12 1 11 19 1 12 24 2 13 18 2 13 23 1 14 27 1 14 28 1 15 27 1 15 29 1 16 23 1 16 25 1 27 17 -1 18 21 1 19 25 2 20 21 2 20 26 1 21 29 1 22 24 1 22 26 1 23 26 2 24 25 1 28 29 1', 'C23H24O5', 380.251, 'M', 'np04_869_1', 3410, '', '', '1', 1, NULL, NULL),
(13224, 'Hyperinone', '', 'Aromatics', 'Xanthones', '', 'O=[C:107]([c:1]1[cH:6][cH:5][cH:4][cH:3][cH:2]1)[c:101]3[cH:106][c:105](O)[c:104]([C@@H:201]2O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[c:103](O)[cH:102]3', 'O=C(c1ccccc1)c3cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c3', 'O=[C:193]([c:142]1[cH:128][cH:130][cH:128][cH:130][cH:128]1)[c:144]3[cH:107][c:158](O)[c:112]([C@@H:77]2O[C@H:83]([CH2:62]O)[C@@H:71](O)[C@H:80](O)[C@H:74]2O)[c:158](O)[cH:107]3', '27 29 O 12.41 -12.12 O 18.49 -5.91 O 18.49 -12.82 O 16.07 -8.61 O 22.13 -10.80 O 22.13 -8.00 O 19.68 -12.20 C:4 13.64 -16.97 C:5 14.85 -16.29 C:3 12.41 -16.29 C:6 14.85 -14.90 C:2 12.41 -14.90 C:106 16.07 -12.82 C:102 14.85 -10.74 C:206 19.75 -6.61 O 18.49 -8.67 C:107 13.64 -12.82 C:105 17.27 -12.12 C:103 16.07 -10.01 C:1 13.64 -14.21 C:101 14.85 -12.12 C:104 17.27 -10.74 C:203 20.93 -10.06 C:204 20.93 -8.72 C:202 19.68 -10.80 C:205 19.75 -8.00 C:201 18.49 -10.06 1 17 2 2 15 1 3 18 1 4 19 1 23 5 -2 24 6 -1 25 7 -1 8 9 2 8 10 1 9 11 1 10 12 2 11 20 2 12 20 1 13 18 1 13 21 2 14 19 2 14 21 1 26 15 -2 16 26 1 16 27 1 17 20 1 17 21 1 18 22 2 19 22 1 27 22 -2 23 24 1 23 25 1 24 26 1 25 27 1', '27 29 O 12.41 -12.12 O 18.49 -5.91 O 18.49 -12.82 O 16.07 -8.61 O 22.13 -10.80 O 22.13 -8.00 O 19.68 -12.20 C 13.64 -16.97 C 14.85 -16.29 C 12.41 -16.29 C 14.85 -14.90 C 12.41 -14.90 C 16.07 -12.82 C 14.85 -10.74 C 19.75 -6.61 O 18.49 -8.67 C 13.64 -12.82 C 17.27 -12.12 C 16.07 -10.01 C 13.64 -14.21 C 14.85 -12.12 C 17.27 -10.74 C 20.93 -10.06 C 20.93 -8.72 C 19.68 -10.80 C 19.75 -8.00 C 18.49 -10.06 1 17 2 2 15 1 3 18 1 4 19 1 23 5 -2 24 6 -1 25 7 -1 8 9 2 8 10 1 9 11 1 10 12 2 11 20 2 12 20 1 13 18 1 13 21 2 14 19 2 14 21 1 26 15 -2 16 26 1 16 27 1 17 20 1 17 21 1 18 22 2 19 22 1 27 22 -2 23 24 1 23 25 1 24 26 1 25 27 1', '27 29 O 12.41 -12.12 O 18.49 -5.91 O 18.49 -12.82 O 16.07 -8.61 O 22.13 -10.80 O 22.13 -8.00 O 19.68 -12.20 C:128 13.64 -16.97 C:130 14.85 -16.29 C:130 12.41 -16.29 C:128 14.85 -14.90 C:128 12.41 -14.90 C:107 16.07 -12.82 C:107 14.85 -10.74 C:62 19.75 -6.61 O 18.49 -8.67 C:193 13.64 -12.82 C:158 17.27 -12.12 C:158 16.07 -10.01 C:142 13.64 -14.21 C:144 14.85 -12.12 C:112 17.27 -10.74 C:80 20.93 -10.06 C:71 20.93 -8.72 C:74 19.68 -10.80 C:83 19.75 -8.00 C:77 18.49 -10.06 1 17 2 2 15 1 3 18 1 4 19 1 23 5 -2 24 6 -1 25 7 -1 8 9 2 8 10 1 9 11 1 10 12 2 11 20 2 12 20 1 13 18 1 13 21 2 14 19 2 14 21 1 26 15 -2 16 26 1 16 27 1 17 20 1 17 21 1 18 22 2 19 22 1 27 22 -2 23 24 1 23 25 1 24 26 1 25 27 1', 'C19H20O8', 376.198, 'M', 'np04_869_2', 3410, '', '', '1', 1, NULL, NULL),
(13225, 'Drimiopsin A', '3,6,8-Trihydroxy-5,7-dimethoxy-1-methylxanthone', 'Aromatics', 'Xanthones', '', '[CH3:7001]O[c:7]3[c:6](O)[c:5](O[CH3:5001])[c:10001]2o[c:4001]1[cH:4][c:3](O)[cH:2][c:1]([CH3:1001])[c:9001]1[c:9](=O)[c:8001]2[c:8]3O', 'COc3c(O)c(OC)c2oc1cc(O)cc(C)c1c(=O)c2c3O', '[CH3:61]O[c:131]3[c:152](O)[c:128](O[CH3:62])[c:145]2o[c:159]1[cH:101][c:164](O)[cH:117][c:143]([CH3:24])[c:111]1[c:183](=O)[c:102]2[c:151]3O', '23 25 C:7001 12.43 -8.31 C:5001 13.55 -14.58 C:1001 19.66 -8.31 O 17.24 -8.31 O 22.09 -12.57 O 12.43 -12.57 O 14.78 -8.31 C:2 20.88 -10.42 C:4 19.66 -12.52 O 12.43 -9.70 O 14.78 -13.91 O 17.24 -12.52 C:3 20.88 -11.83 C:1 19.66 -9.70 C:6 13.62 -11.83 C:8 14.78 -9.70 C:7 13.62 -10.42 C:5 14.78 -12.52 C:9 17.24 -9.70 C:4001 18.47 -11.83 C:10001 16.03 -11.83 C:9001 18.47 -10.42 C:8001 16.03 -10.42 1 10 1 2 11 1 3 14 1 4 19 2 5 13 1 6 15 1 7 16 1 8 13 1 8 14 2 9 13 2 9 20 1 10 17 1 11 18 1 12 20 1 12 21 1 14 22 1 15 17 2 15 18 1 16 17 1 16 23 2 18 21 2 19 22 1 19 23 1 20 22 2 21 23 1', '23 25 C 12.43 -8.31 C 13.55 -14.58 C 19.66 -8.31 O 17.24 -8.31 O 22.09 -12.57 O 12.43 -12.57 O 14.78 -8.31 C 20.88 -10.42 C 19.66 -12.52 O 12.43 -9.70 O 14.78 -13.91 O 17.24 -12.52 C 20.88 -11.83 C 19.66 -9.70 C 13.62 -11.83 C 14.78 -9.70 C 13.62 -10.42 C 14.78 -12.52 C 17.24 -9.70 C 18.47 -11.83 C 16.03 -11.83 C 18.47 -10.42 C 16.03 -10.42 1 10 1 2 11 1 3 14 1 4 19 2 5 13 1 6 15 1 7 16 1 8 13 1 8 14 2 9 13 2 9 20 1 10 17 1 11 18 1 12 20 1 12 21 1 14 22 1 15 17 2 15 18 1 16 17 1 16 23 2 18 21 2 19 22 1 19 23 1 20 22 2 21 23 1', '23 25 C:61 12.43 -8.31 C:62 13.55 -14.58 C:24 19.66 -8.31 O 17.24 -8.31 O 22.09 -12.57 O 12.43 -12.57 O 14.78 -8.31 C:117 20.88 -10.42 C:101 19.66 -12.52 O 12.43 -9.70 O 14.78 -13.91 O 17.24 -12.52 C:164 20.88 -11.83 C:143 19.66 -9.70 C:152 13.62 -11.83 C:151 14.78 -9.70 C:131 13.62 -10.42 C:128 14.78 -12.52 C:183 17.24 -9.70 C:159 18.47 -11.83 C:145 16.03 -11.83 C:111 18.47 -10.42 C:102 16.03 -10.42 1 10 1 2 11 1 3 14 1 4 19 2 5 13 1 6 15 1 7 16 1 8 13 1 8 14 2 9 13 2 9 20 1 10 17 1 11 18 1 12 20 1 12 21 1 14 22 1 15 17 2 15 18 1 16 17 1 16 23 2 18 21 2 19 22 1 19 23 1 20 22 2 21 23 1', 'C16H14O7', 318.167, 'D', 'np04_1726_1', 3411, '', '', '1', 1, NULL, NULL),
(13226, 'Drimiopsin B', '3,8-Dihydroxy-5,6,7-trimethoxy-1-methylxanthone', 'Aromatics', 'Xanthones', '', '[CH3:7001]O[c:7]3[c:8](O)[c:8001]2[c:9](=O)[c:9001]1[c:1]([CH3:1001])[cH:2][c:3](O)[cH:4][c:4001]1o[c:10001]2[c:5](O[CH3:5001])[c:6]3O[CH3:6001]', 'COc3c(O)c2c(=O)c1c(C)cc(O)cc1oc2c(OC)c3OC', '[CH3:61]O[c:135]3[c:151](O)[c:105]2[c:183](=O)[c:111]1[c:144]([CH3:24])[cH:118][c:165](O)[cH:101][c:160]1o[c:145]2[c:132](O[CH3:62])[c:154]3O[CH3:62]', '24 26 C:7001 13.04 -8.31 C:6001 11.80 -11.91 C:5001 14.16 -14.58 C:1001 20.26 -8.31 O 17.84 -8.31 O 22.69 -12.57 O 15.38 -8.31 C:2 21.48 -10.42 C:4 20.26 -12.52 O 13.04 -9.70 O 13.04 -12.57 O 15.38 -13.91 O 17.84 -12.52 C:3 21.48 -11.83 C:1 20.26 -9.70 C:8 15.38 -9.70 C:7 14.23 -10.42 C:6 14.23 -11.83 C:5 15.38 -12.52 C:9 17.84 -9.70 C:4001 19.07 -11.83 C:10001 16.63 -11.83 C:9001 19.07 -10.42 C:8001 16.63 -10.42 1 10 1 2 11 1 3 12 1 4 15 1 5 20 2 6 14 1 7 16 1 8 14 1 8 15 2 9 14 2 9 21 1 10 17 1 11 18 1 12 19 1 13 21 1 13 22 1 15 23 1 16 17 1 16 24 2 17 18 2 18 19 1 19 22 2 20 23 1 20 24 1 21 23 2 22 24 1', '24 26 C 13.04 -8.31 C 11.80 -11.91 C 14.16 -14.58 C 20.26 -8.31 O 17.84 -8.31 O 22.69 -12.57 O 15.38 -8.31 C 21.48 -10.42 C 20.26 -12.52 O 13.04 -9.70 O 13.04 -12.57 O 15.38 -13.91 O 17.84 -12.52 C 21.48 -11.83 C 20.26 -9.70 C 15.38 -9.70 C 14.23 -10.42 C 14.23 -11.83 C 15.38 -12.52 C 17.84 -9.70 C 19.07 -11.83 C 16.63 -11.83 C 19.07 -10.42 C 16.63 -10.42 1 10 1 2 11 1 3 12 1 4 15 1 5 20 2 6 14 1 7 16 1 8 14 1 8 15 2 9 14 2 9 21 1 10 17 1 11 18 1 12 19 1 13 21 1 13 22 1 15 23 1 16 17 1 16 24 2 17 18 2 18 19 1 19 22 2 20 23 1 20 24 1 21 23 2 22 24 1', '24 26 C:61 13.04 -8.31 C:62 11.80 -11.91 C:62 14.16 -14.58 C:24 20.26 -8.31 O 17.84 -8.31 O 22.69 -12.57 O 15.38 -8.31 C:118 21.48 -10.42 C:101 20.26 -12.52 O 13.04 -9.70 O 13.04 -12.57 O 15.38 -13.91 O 17.84 -12.52 C:165 21.48 -11.83 C:144 20.26 -9.70 C:151 15.38 -9.70 C:135 14.23 -10.42 C:154 14.23 -11.83 C:132 15.38 -12.52 C:183 17.84 -9.70 C:160 19.07 -11.83 C:145 16.63 -11.83 C:111 19.07 -10.42 C:105 16.63 -10.42 1 10 1 2 11 1 3 12 1 4 15 1 5 20 2 6 14 1 7 16 1 8 14 1 8 15 2 9 14 2 9 21 1 10 17 1 11 18 1 12 19 1 13 21 1 13 22 1 15 23 1 16 17 1 16 24 2 17 18 2 18 19 1 19 22 2 20 23 1 20 24 1 21 23 2 22 24 1', 'C17H16O7', 332.178, 'D', 'np04_1726_2', 3411, '', '', '1', 1, NULL, NULL),
(13227, 'Drimiopsin C', '3,6,8-Trihydroxy-7-methoxy-1-methylxanthone', 'Aromatics', 'Xanthones', '', '[CH3:7001]O[c:7]3[c:6](O)[cH:5][c:10001]2o[c:4001]1[cH:4][c:3](O)[cH:2][c:1]([CH3:1001])[c:9001]1[c:9](=O)[c:8001]2[c:8]3O', 'COc3c(O)cc2oc1cc(O)cc(C)c1c(=O)c2c3O', '[CH3:60]O[c:131]3[c:159](O)[cH:94][c:152]2o[c:163]1[cH:101][c:166](O)[cH:116][c:143]([CH3:23])[c:111]1[c:183](=O)[c:102]2[c:155]3O', '21 23 C:7001 12.42 -9.32 C:1001 19.64 -9.32 O 17.22 -9.32 O 22.07 -13.58 O 12.42 -13.58 O 14.77 -9.32 C:2 20.86 -11.43 C:4 19.64 -13.53 C:5 14.77 -13.53 O 12.42 -10.71 O 17.22 -13.53 C:3 20.86 -12.84 C:1 19.64 -10.71 C:6 13.62 -12.84 C:8 14.77 -10.71 C:7 13.62 -11.43 C:9 17.22 -10.71 C:4001 18.45 -12.84 C:10001 16.02 -12.84 C:9001 18.45 -11.43 C:8001 16.02 -11.43 1 10 1 2 13 1 3 17 2 4 12 1 5 14 1 6 15 1 7 12 1 7 13 2 8 12 2 8 18 1 9 14 1 9 19 2 10 16 1 11 18 1 11 19 1 13 20 1 14 16 2 15 16 1 15 21 2 17 20 1 17 21 1 18 20 2 19 21 1', '21 23 C 12.42 -9.32 C 19.64 -9.32 O 17.22 -9.32 O 22.07 -13.58 O 12.42 -13.58 O 14.77 -9.32 C 20.86 -11.43 C 19.64 -13.53 C 14.77 -13.53 O 12.42 -10.71 O 17.22 -13.53 C 20.86 -12.84 C 19.64 -10.71 C 13.62 -12.84 C 14.77 -10.71 C 13.62 -11.43 C 17.22 -10.71 C 18.45 -12.84 C 16.02 -12.84 C 18.45 -11.43 C 16.02 -11.43 1 10 1 2 13 1 3 17 2 4 12 1 5 14 1 6 15 1 7 12 1 7 13 2 8 12 2 8 18 1 9 14 1 9 19 2 10 16 1 11 18 1 11 19 1 13 20 1 14 16 2 15 16 1 15 21 2 17 20 1 17 21 1 18 20 2 19 21 1', '21 23 C:60 12.42 -9.32 C:23 19.64 -9.32 O 17.22 -9.32 O 22.07 -13.58 O 12.42 -13.58 O 14.77 -9.32 C:116 20.86 -11.43 C:101 19.64 -13.53 C:94 14.77 -13.53 O 12.42 -10.71 O 17.22 -13.53 C:166 20.86 -12.84 C:143 19.64 -10.71 C:159 13.62 -12.84 C:155 14.77 -10.71 C:131 13.62 -11.43 C:183 17.22 -10.71 C:163 18.45 -12.84 C:152 16.02 -12.84 C:111 18.45 -11.43 C:102 16.02 -11.43 1 10 1 2 13 1 3 17 2 4 12 1 5 14 1 6 15 1 7 12 1 7 13 2 8 12 2 8 18 1 9 14 1 9 19 2 10 16 1 11 18 1 11 19 1 13 20 1 14 16 2 15 16 1 15 21 2 17 20 1 17 21 1 18 20 2 19 21 1', 'C15H12O6', 288.157, 'D', 'np04_1726_3', 3411, '', '', '1', 1, NULL, NULL),
(13228, 'Drimiopsin D', '3,6,8-Trihydroxy-4,5-dimethoxy-1-methylxanthone', 'Aromatics', 'Xanthones', '', '[CH3:101]O[c:4]2[c:3](O)[cH:2][c:1]([CH3:1001])[c:9001]3[c:9](=O)[c:8001]1[c:8](O)[cH:7][c:6](O)[c:5](O[CH3:5001])[c:10001]1o[c:4001]23', 'COc2c(O)cc(C)c3c(=O)c1c(O)cc(O)c(OC)c1oc23', '[CH3:62]O[c:134]2[c:157](O)[cH:117][c:138]([CH3:23])[c:113]3[c:184](=O)[c:104]1[c:154](O)[cH:94][c:159](O)[c:132](O[CH3:61])[c:153]1o[c:156]23', '23 25 C:101 18.45 -14.61 C:5001 13.54 -14.57 C:1001 19.64 -8.29 O 17.22 -8.29 O 22.05 -12.54 O 12.44 -12.54 O 14.78 -8.29 C:2 20.85 -10.39 C:7 13.54 -10.39 O 19.65 -13.90 O 14.76 -13.89 O 17.22 -12.49 C:1 19.64 -9.68 C:3 20.85 -11.80 C:6 13.54 -11.80 C:8 14.78 -9.68 C:4 19.64 -12.49 C:5 14.78 -12.49 C:9 17.22 -9.68 C:4001 18.45 -11.80 C:10001 16.03 -11.80 C:9001 18.45 -10.39 C:8001 16.03 -10.39 1 10 1 2 11 1 3 13 1 4 19 2 5 14 1 6 15 1 7 16 1 8 13 2 8 14 1 9 15 2 9 16 1 10 17 1 11 18 1 12 20 1 12 21 1 13 22 1 14 17 2 15 18 1 16 23 2 17 20 1 18 21 2 19 22 1 19 23 1 20 22 2 21 23 1', '23 25 C 18.45 -14.61 C 13.54 -14.57 C 19.64 -8.29 O 17.22 -8.29 O 22.05 -12.54 O 12.44 -12.54 O 14.78 -8.29 C 20.85 -10.39 C 13.54 -10.39 O 19.65 -13.90 O 14.76 -13.89 O 17.22 -12.49 C 19.64 -9.68 C 20.85 -11.80 C 13.54 -11.80 C 14.78 -9.68 C 19.64 -12.49 C 14.78 -12.49 C 17.22 -9.68 C 18.45 -11.80 C 16.03 -11.80 C 18.45 -10.39 C 16.03 -10.39 1 10 1 2 11 1 3 13 1 4 19 2 5 14 1 6 15 1 7 16 1 8 13 2 8 14 1 9 15 2 9 16 1 10 17 1 11 18 1 12 20 1 12 21 1 13 22 1 14 17 2 15 18 1 16 23 2 17 20 1 18 21 2 19 22 1 19 23 1 20 22 2 21 23 1', '23 25 C:62 18.45 -14.61 C:61 13.54 -14.57 C:23 19.64 -8.29 O 17.22 -8.29 O 22.05 -12.54 O 12.44 -12.54 O 14.78 -8.29 C:117 20.85 -10.39 C:94 13.54 -10.39 O 19.65 -13.90 O 14.76 -13.89 O 17.22 -12.49 C:138 19.64 -9.68 C:157 20.85 -11.80 C:159 13.54 -11.80 C:154 14.78 -9.68 C:134 19.64 -12.49 C:132 14.78 -12.49 C:184 17.22 -9.68 C:156 18.45 -11.80 C:153 16.03 -11.80 C:113 18.45 -10.39 C:104 16.03 -10.39 1 10 1 2 11 1 3 13 1 4 19 2 5 14 1 6 15 1 7 16 1 8 13 2 8 14 1 9 15 2 9 16 1 10 17 1 11 18 1 12 20 1 12 21 1 13 22 1 14 17 2 15 18 1 16 23 2 17 20 1 18 21 2 19 22 1 19 23 1 20 22 2 21 23 1', 'C16H14O7', 318.167, 'D', 'np04_1726_4', 3411, '', '', '1', 1, NULL, NULL),
(13229, 'Drimiopsin E', '3,5,8-Trihydroxy-6-methoxy-1-methylxanthone', 'Aromatics', 'Xanthones', '', '[CH3:5001]O[c:5]2[c:6](O)[cH:7][c:8](O)[c:8001]3[c:9](=O)[c:9001]1[c:1]([CH3:1001])[cH:2][c:3](O)[cH:4][c:4001]1o[c:10001]23', 'COc2c(O)cc(O)c3c(=O)c1c(C)cc(O)cc1oc23', '[CH3:61]O[c:127]2[c:158](O)[cH:98][c:159](O)[c:103]3[c:182](=O)[c:112]1[c:144]([CH3:22])[cH:116][c:163](O)[cH:100][c:159]1o[c:149]23', '21 23 C:5001 13.55 -14.58 C:1001 19.64 -8.29 O 17.23 -8.29 O 22.05 -12.54 O 12.44 -12.54 O 14.79 -8.29 C:2 20.85 -10.39 C:7 13.55 -10.39 C:4 19.64 -12.49 O 14.77 -13.90 O 17.23 -12.49 C:3 20.85 -11.80 C:1 19.64 -9.68 C:6 13.55 -11.80 C:8 14.79 -9.68 C:5 14.79 -12.49 C:9 17.23 -9.68 C:4001 18.46 -11.80 C:10001 16.04 -11.80 C:9001 18.46 -10.39 C:8001 16.04 -10.39 1 10 1 2 13 1 3 17 2 4 12 1 5 14 1 6 15 1 7 12 1 7 13 2 8 14 2 8 15 1 9 12 2 9 18 1 10 16 1 11 18 1 11 19 1 13 20 1 14 16 1 15 21 2 16 19 2 17 20 1 17 21 1 18 20 2 19 21 1', '21 23 C 13.55 -14.58 C 19.64 -8.29 O 17.23 -8.29 O 22.05 -12.54 O 12.44 -12.54 O 14.79 -8.29 C 20.85 -10.39 C 13.55 -10.39 C 19.64 -12.49 O 14.77 -13.90 O 17.23 -12.49 C 20.85 -11.80 C 19.64 -9.68 C 13.55 -11.80 C 14.79 -9.68 C 14.79 -12.49 C 17.23 -9.68 C 18.46 -11.80 C 16.04 -11.80 C 18.46 -10.39 C 16.04 -10.39 1 10 1 2 13 1 3 17 2 4 12 1 5 14 1 6 15 1 7 12 1 7 13 2 8 14 2 8 15 1 9 12 2 9 18 1 10 16 1 11 18 1 11 19 1 13 20 1 14 16 1 15 21 2 16 19 2 17 20 1 17 21 1 18 20 2 19 21 1', '21 23 C:61 13.55 -14.58 C:22 19.64 -8.29 O 17.23 -8.29 O 22.05 -12.54 O 12.44 -12.54 O 14.79 -8.29 C:116 20.85 -10.39 C:98 13.55 -10.39 C:100 19.64 -12.49 O 14.77 -13.90 O 17.23 -12.49 C:163 20.85 -11.80 C:144 19.64 -9.68 C:158 13.55 -11.80 C:159 14.79 -9.68 C:127 14.79 -12.49 C:182 17.23 -9.68 C:159 18.46 -11.80 C:149 16.04 -11.80 C:112 18.46 -10.39 C:103 16.04 -10.39 1 10 1 2 13 1 3 17 2 4 12 1 5 14 1 6 15 1 7 12 1 7 13 2 8 14 2 8 15 1 9 12 2 9 18 1 10 16 1 11 18 1 11 19 1 13 20 1 14 16 1 15 21 2 16 19 2 17 20 1 17 21 1 18 20 2 19 21 1', 'C15H12O6', 288.157, 'M', 'np04_1726_5', 3411, '', '', '1', 1, NULL, NULL),
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(13238, 'Hyperxanthone C', '', 'Aromatics', 'Xanthones', '', '[CH2:104]=[C:103]([CH3:105])[CH:102](O)[CH2:101][c:8]2[c:7](O)[c:6](O)[cH:5][c:10001]3o[c:4001]1[cH:4][c:3](O)[cH:2][c:1](O)[c:9001]1[c:9](=O)[c:8001]23', 'C=C(C)C(O)Cc2c(O)c(O)cc3oc1cc(O)cc(O)c1c(=O)c23', '[CH2:110]=[C:149]([CH3:18])[CH:78](O)[CH2:34][c:127]2[c:143](O)[c:154](O)[cH:102][c:154]3o[c:158]1[cH:93][c:165](O)[cH:98][c:164](O)[c:103]1[c:183](=O)[c:112]23', '25 27 C:104 12.38 -7.93 C:105 14.77 -7.93 O 17.22 -10.77 O 22.07 -14.97 O 12.38 -14.97 O 19.65 -10.77 O 12.38 -12.12 O 12.38 -10.77 C:2 20.86 -12.85 C:4 19.65 -14.97 C:5 14.77 -14.97 C:101 14.77 -10.77 O 17.22 -14.97 C:103 13.58 -8.65 C:3 20.86 -14.26 C:6 13.58 -14.26 C:1 19.65 -12.12 C:7 13.58 -12.85 C:8 14.77 -12.12 C:9 17.22 -12.12 C:4001 18.44 -14.26 C:10001 16.00 -14.26 C:9001 18.44 -12.85 C:8001 16.00 -12.85 C:102 13.58 -10.06 1 14 2 2 14 1 3 20 2 4 15 1 5 16 1 6 17 1 7 18 1 8 25 1 9 15 1 9 17 2 10 15 2 10 21 1 11 16 2 11 22 1 12 19 1 12 25 1 13 21 1 13 22 1 14 25 1 16 18 1 17 23 1 18 19 2 19 24 1 20 23 1 20 24 1 21 23 2 22 24 2', '25 27 C 12.38 -7.93 C 14.77 -7.93 O 17.22 -10.77 O 22.07 -14.97 O 12.38 -14.97 O 19.65 -10.77 O 12.38 -12.12 O 12.38 -10.77 C 20.86 -12.85 C 19.65 -14.97 C 14.77 -14.97 C 14.77 -10.77 O 17.22 -14.97 C 13.58 -8.65 C 20.86 -14.26 C 13.58 -14.26 C 19.65 -12.12 C 13.58 -12.85 C 14.77 -12.12 C 17.22 -12.12 C 18.44 -14.26 C 16.00 -14.26 C 18.44 -12.85 C 16.00 -12.85 C 13.58 -10.06 1 14 2 2 14 1 3 20 2 4 15 1 5 16 1 6 17 1 7 18 1 8 25 1 9 15 1 9 17 2 10 15 2 10 21 1 11 16 2 11 22 1 12 19 1 12 25 1 13 21 1 13 22 1 14 25 1 16 18 1 17 23 1 18 19 2 19 24 1 20 23 1 20 24 1 21 23 2 22 24 2', '25 27 C:110 12.38 -7.93 C:18 14.77 -7.93 O 17.22 -10.77 O 22.07 -14.97 O 12.38 -14.97 O 19.65 -10.77 O 12.38 -12.12 O 12.38 -10.77 C:98 20.86 -12.85 C:93 19.65 -14.97 C:102 14.77 -14.97 C:34 14.77 -10.77 O 17.22 -14.97 C:149 13.58 -8.65 C:165 20.86 -14.26 C:154 13.58 -14.26 C:164 19.65 -12.12 C:143 13.58 -12.85 C:127 14.77 -12.12 C:183 17.22 -12.12 C:158 18.44 -14.26 C:154 16.00 -14.26 C:103 18.44 -12.85 C:112 16.00 -12.85 C:78 13.58 -10.06 1 14 2 2 14 1 3 20 2 4 15 1 5 16 1 6 17 1 7 18 1 8 25 1 9 15 1 9 17 2 10 15 2 10 21 1 11 16 2 11 22 1 12 19 1 12 25 1 13 21 1 13 22 1 14 25 1 16 18 1 17 23 1 18 19 2 19 24 1 20 23 1 20 24 1 21 23 2 22 24 2', 'C18H16O7', 344.188, 'A', 'np04_1870_6', 3412, '', '', '1', 1, NULL, NULL),
(13239, 'Hyperxanthone D', '', 'Aromatics', 'Xanthones', '', '[CH2:104]=[C:103]([CH3:105])[CH:102](O)[CH2:101][c:8]2[c:7](O)[cH:6][cH:5][c:10001]3o[c:4001]1[cH:4][c:3](O)[cH:2][c:1](O)[c:9001]1[c:9](=O)[c:8001]23', 'C=C(C)C(O)Cc2c(O)ccc3oc1cc(O)cc(O)c1c(=O)c23', '[CH2:110]=[C:149]([CH3:18])[CH:78](O)[CH2:34][c:127]2[c:154](O)[cH:125][cH:117][c:152]3o[c:158]1[cH:94][c:168](O)[cH:99][c:164](O)[c:103]1[c:183](=O)[c:119]23', '24 26 C:104 12.38 -7.93 C:105 14.77 -7.93 O 17.22 -10.77 O 22.06 -14.97 O 12.38 -12.12 O 19.65 -10.77 O 12.38 -10.77 C:6 13.58 -14.26 C:5 14.77 -14.97 C:2 20.85 -12.85 C:4 19.65 -14.97 C:101 14.77 -10.77 O 17.22 -14.97 C:103 13.58 -8.65 C:3 20.85 -14.26 C:7 13.58 -12.85 C:1 19.65 -12.12 C:8 14.77 -12.12 C:9 17.22 -12.12 C:10001 16.00 -14.26 C:4001 18.44 -14.26 C:9001 18.44 -12.85 C:8001 16.00 -12.85 C:102 13.58 -10.06 1 14 2 2 14 1 3 19 2 4 15 1 5 16 1 6 17 1 7 24 1 8 9 2 8 16 1 9 20 1 10 15 1 10 17 2 11 15 2 11 21 1 12 18 1 12 24 1 13 20 1 13 21 1 14 24 1 16 18 2 17 22 1 18 23 1 19 22 1 19 23 1 20 23 2 21 22 2', '24 26 C 12.38 -7.93 C 14.77 -7.93 O 17.22 -10.77 O 22.06 -14.97 O 12.38 -12.12 O 19.65 -10.77 O 12.38 -10.77 C 13.58 -14.26 C 14.77 -14.97 C 20.85 -12.85 C 19.65 -14.97 C 14.77 -10.77 O 17.22 -14.97 C 13.58 -8.65 C 20.85 -14.26 C 13.58 -12.85 C 19.65 -12.12 C 14.77 -12.12 C 17.22 -12.12 C 16.00 -14.26 C 18.44 -14.26 C 18.44 -12.85 C 16.00 -12.85 C 13.58 -10.06 1 14 2 2 14 1 3 19 2 4 15 1 5 16 1 6 17 1 7 24 1 8 9 2 8 16 1 9 20 1 10 15 1 10 17 2 11 15 2 11 21 1 12 18 1 12 24 1 13 20 1 13 21 1 14 24 1 16 18 2 17 22 1 18 23 1 19 22 1 19 23 1 20 23 2 21 22 2', '24 26 C:110 12.38 -7.93 C:18 14.77 -7.93 O 17.22 -10.77 O 22.06 -14.97 O 12.38 -12.12 O 19.65 -10.77 O 12.38 -10.77 C:125 13.58 -14.26 C:117 14.77 -14.97 C:99 20.85 -12.85 C:94 19.65 -14.97 C:34 14.77 -10.77 O 17.22 -14.97 C:149 13.58 -8.65 C:168 20.85 -14.26 C:154 13.58 -12.85 C:164 19.65 -12.12 C:127 14.77 -12.12 C:183 17.22 -12.12 C:152 16.00 -14.26 C:158 18.44 -14.26 C:103 18.44 -12.85 C:119 16.00 -12.85 C:78 13.58 -10.06 1 14 2 2 14 1 3 19 2 4 15 1 5 16 1 6 17 1 7 24 1 8 9 2 8 16 1 9 20 1 10 15 1 10 17 2 11 15 2 11 21 1 12 18 1 12 24 1 13 20 1 13 21 1 14 24 1 16 18 2 17 22 1 18 23 1 19 22 1 19 23 1 20 23 2 21 22 2', 'C18H16O6', 328.189, 'A', 'np04_1870_7', 3412, '', '', '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
(13240, 'Hyperxanthone E', '', 'Aromatics', 'Xanthones', '', '[CH3:204][C@:203]1([CH3:205])[CH2:202][CH2:201][c:8]3[c:7](O1)[c:6](O)[cH:5][c:10001]4o[c:4001]2[cH:4][c:3](O)[cH:2][c:1](O)[c:9001]2[c:9](=O)[c:8001]34', 'C[C@]1(C)CCc3c(O1)c(O)cc4oc2cc(O)cc(O)c2c(=O)c34', '[CH3:29][C@:72]1([CH3:29])[CH2:23][CH2:44][c:131]3[c:142](O1)[c:154](O)[cH:101][c:154]4o[c:159]2[cH:94][c:166](O)[cH:99][c:165](O)[c:104]2[c:184](=O)[c:112]34', '24 27 C:204 11.71 -10.37 C:205 12.68 -8.64 O 17.90 -10.01 O 22.75 -14.20 O 13.07 -14.20 O 20.34 -10.01 C:2 21.52 -12.08 C:4 20.34 -14.20 C:5 15.46 -14.20 C:201 15.46 -10.01 C:202 14.27 -9.27 O 13.07 -11.40 O 17.90 -14.20 C:3 21.52 -13.48 C:6 14.27 -13.48 C:1 20.34 -11.40 C:7 14.27 -12.08 C:8 15.46 -11.40 C:9 17.90 -11.40 C:4001 19.13 -13.48 C:10001 16.68 -13.48 C:9001 19.13 -12.08 C:8001 16.68 -12.08 C:203 13.07 -10.01 24 1 -2 24 2 -1 3 19 2 4 14 1 5 15 1 6 16 1 7 14 1 7 16 2 8 14 2 8 20 1 9 15 2 9 21 1 10 11 1 10 18 1 11 24 1 12 17 1 12 24 1 13 20 1 13 21 1 15 17 1 16 22 1 17 18 2 18 23 1 19 22 1 19 23 1 20 22 2 21 23 2', '24 27 C 11.71 -10.37 C 12.68 -8.64 O 17.90 -10.01 O 22.75 -14.20 O 13.07 -14.20 O 20.34 -10.01 C 21.52 -12.08 C 20.34 -14.20 C 15.46 -14.20 C 15.46 -10.01 C 14.27 -9.27 O 13.07 -11.40 O 17.90 -14.20 C 21.52 -13.48 C 14.27 -13.48 C 20.34 -11.40 C 14.27 -12.08 C 15.46 -11.40 C 17.90 -11.40 C 19.13 -13.48 C 16.68 -13.48 C 19.13 -12.08 C 16.68 -12.08 C 13.07 -10.01 24 1 -2 24 2 -1 3 19 2 4 14 1 5 15 1 6 16 1 7 14 1 7 16 2 8 14 2 8 20 1 9 15 2 9 21 1 10 11 1 10 18 1 11 24 1 12 17 1 12 24 1 13 20 1 13 21 1 15 17 1 16 22 1 17 18 2 18 23 1 19 22 1 19 23 1 20 22 2 21 23 2', '24 27 C:29 11.71 -10.37 C:29 12.68 -8.64 O 17.90 -10.01 O 22.75 -14.20 O 13.07 -14.20 O 20.34 -10.01 C:99 21.52 -12.08 C:94 20.34 -14.20 C:101 15.46 -14.20 C:44 15.46 -10.01 C:23 14.27 -9.27 O 13.07 -11.40 O 17.90 -14.20 C:166 21.52 -13.48 C:154 14.27 -13.48 C:165 20.34 -11.40 C:142 14.27 -12.08 C:131 15.46 -11.40 C:184 17.90 -11.40 C:159 19.13 -13.48 C:154 16.68 -13.48 C:104 19.13 -12.08 C:112 16.68 -12.08 C:72 13.07 -10.01 24 1 -2 24 2 -1 3 19 2 4 14 1 5 15 1 6 16 1 7 14 1 7 16 2 8 14 2 8 20 1 9 15 2 9 21 1 10 11 1 10 18 1 11 24 1 12 17 1 12 24 1 13 20 1 13 21 1 15 17 1 16 22 1 17 18 2 18 23 1 19 22 1 19 23 1 20 22 2 21 23 2', 'C18H16O6', 328.189, 'M', 'np04_1870_8', 3412, '', '', '1', 1, NULL, NULL),
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