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0\n 0.0000 -8.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4109 -8.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1251 -4.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8049 -4.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1339 -2.9081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3 4 1 0 0 0 0\n 3 12 2 0 0 0 0\n 4 5 2 0 0 0 0\n 4 13 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 17 1 0 0 0 0\n 6 7 2 0 0 0 0\n 6 65 1 0 0 0 0\n 7 8 1 0 0 0 0\n 7 12 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 10 1 0 0 0 0\n 9 64 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 12 1 0 0 0 0\n 13 14 2 0 0 0 0\n 13 15 2 0 0 0 0\n 13 16 1 0 0 0 0\n 17 18 2 0 0 0 0\n 18 19 1 0 0 0 0\n 19 20 1 0 0 0 0\n 19 24 2 0 0 0 0\n 20 21 2 0 0 0 0\n 21 22 1 0 0 0 0\n 22 23 2 0 0 0 0\n 22 25 1 0 0 0 0\n 23 24 1 0 0 0 0\n 25 26 1 0 0 0 0\n 25 30 1 0 0 0 0\n 25 31 1 0 0 0 0\n 26 27 1 0 0 0 0\n 27 28 1 0 0 0 0\n 28 29 1 0 0 0 0\n 29 30 1 0 0 0 0\n 31 32 1 0 0 0 0\n 31 36 2 0 0 0 0\n 32 33 2 0 0 0 0\n 33 34 1 0 0 0 0\n 34 35 2 0 0 0 0\n 34 37 1 0 0 0 0\n 35 36 1 0 0 0 0\n 37 38 2 0 0 0 0\n 38 40 1 0 0 0 0\n 39 40 1 0 0 0 0\n 39 48 2 0 0 0 0\n 39 63 1 0 0 0 0\n 40 41 2 0 0 0 0\n 41 42 1 0 0 0 0\n 41 49 1 0 0 0 0\n 42 43 2 0 0 0 0\n 43 44 1 0 0 0 0\n 43 48 1 0 0 0 0\n 44 45 2 0 0 0 0\n 45 46 1 0 0 0 0\n 46 47 2 0 0 0 0\n 46 53 1 0 0 0 0\n 47 48 1 0 0 0 0\n 49 50 2 0 0 0 0\n 49 51 2 0 0 0 0\n 49 52 1 0 0 0 0\n 53 54 1 0 0 0 0\n 54 55 2 0 0 0 0\n 54 56 2 0 0 0 0\n 54 57 1 0 0 0 0\n 57 58 1 0 0 0 0\n 57 62 2 0 0 0 0\n 58 59 2 0 0 0 0\n 59 60 1 0 0 0 0\n 60 61 2 0 0 0 0\n 61 62 1 0 0 0 0\nM CHG 4 1 1 2 1 16 -1 52 -1\nM END", "smiles": "c1ccc(cc1)S(=O)(=O)Oc2ccc3cc(c(c(c3c2)O)/N=N/c4ccc(cc4)C5(CCCCC5)c6ccc(cc6)/N=N/c7c(cc8ccc(cc8c7O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "formula": "C44H34N4O12S3.2Na", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 2, "molecular_weight": "952.9398", "optical_activity": "NONE", "references": [ "712e22d9-769c-4c83-93aa-96ac626f5f10", "aa6f42fd-5903-43ec-9092-fc142ef508b1" ], "stereo_centers": 0 }, "unii": "JUA3Q83L2E" } ] }