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-12.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4975 -12.6106 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9265 -11.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0200 -9.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1331 -11.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8405 -12.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0074 -11.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3044 -10.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8943 -10.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0793 -12.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6560 -12.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5432 -11.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4372 -12.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9899 -13.9049 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 3 2 1 0 0 0 0\n 19 17 2 0 0 0 0\n 25 23 1 0 0 0 0\n 27 24 1 0 0 0 0\n 48 45 1 0 0 0 0\n 49 47 2 0 0 0 0\n 4 2 2 0 0 0 0\n 5 3 2 0 0 0 0\n 6 4 1 0 0 0 0\n 7 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 8 7 1 0 0 0 0\n 12 8 2 0 0 0 0\n 15 9 1 0 0 0 0\n 15 10 2 0 0 0 0\n 15 11 2 0 0 0 0\n 17 12 1 0 0 0 0\n 18 13 2 0 0 0 0\n 18 14 1 0 0 0 0\n 19 15 1 0 0 0 0\n 20 16 1 0 0 0 0\n 20 17 1 0 0 0 0\n 21 18 1 0 0 0 0\n 22 19 1 0 0 0 0\n 23 20 2 0 0 0 0\n 24 21 1 0 0 0 0\n 26 22 2 0 0 0 0\n 26 23 1 0 0 0 0\n 28 24 2 0 0 0 0\n 29 25 2 0 0 0 0\n 30 26 1 0 0 0 0\n 31 27 2 0 0 0 0\n 32 28 1 0 0 0 0\n 33 29 1 0 0 0 0\n 33 30 2 0 0 0 0\n 34 31 1 0 0 0 0\n 34 32 2 0 0 0 0\n 36 33 1 0 0 0 0\n 37 34 1 0 0 0 0\n 38 35 2 0 0 0 0\n 38 36 1 0 0 0 0\n 42 37 2 0 0 0 0\n 43 38 1 0 0 0 0\n 44 39 1 0 0 0 0\n 44 40 2 0 0 0 0\n 44 41 2 0 0 0 0\n 47 42 1 0 0 0 0\n 48 43 1 0 0 0 0\n 49 44 1 0 0 0 0\n 50 45 2 0 0 0 0\n 51 46 1 0 0 0 0\n 51 47 1 0 0 0 0\n 52 48 2 0 0 0 0\n 53 49 1 0 0 0 0\n 54 50 1 0 0 0 0\n 54 51 2 0 0 0 0\n 55 52 1 0 0 0 0\n 55 53 2 0 0 0 0\n 55 54 1 0 0 0 0\nM CHG 4 1 1 9 -1 39 -1 56 1\nM END", "smiles": "CC(=O)Nc1ccc(cc1)/N=N/c2c(cc3cc(ccc3c2O)NC(=O)Nc4ccc5c(c4)cc(c(c5O)/N=N/c6ccccc6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "formula": "C35H25N7O10S2.2Na", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 2, "molecular_weight": "813.727", "optical_activity": "NONE", "references": [ "df207277-890d-4610-8ff7-eb26e2ca69cc", "580ef781-678b-4950-88ed-aa49de780a01" ], "stereo_centers": 0 }, "unii": "V7W6L6R35U" } ] }