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1 0 0 0 0\n 4 22 2 0 0 0 0\n 22 23 1 0 0 0 0\n 23 24 2 0 0 0 0\n 25 24 1 0 0 0 0\n 26 25 2 0 0 0 0\n 27 26 1 0 0 0 0\n 28 27 1 0 0 0 0\n 29 28 1 0 0 0 0\n 30 29 2 0 0 0 0\n 31 29 1 0 0 0 0\n 32 29 2 0 0 0 0\n 33 28 2 0 0 0 0\n 33 34 1 0 0 0 0\n 35 34 1 0 0 0 0\n 36 35 1 0 0 0 0\n 37 36 1 0 0 0 0\n 38 37 2 0 0 0 0\n 39 38 1 0 0 0 0\n 40 39 1 0 0 0 0\n 41 40 1 0 0 0 0\n 42 41 2 0 0 0 0\n 42 43 1 0 0 0 0\n 43 44 2 0 0 0 0\n 44 45 1 0 0 0 0\n 45 40 2 0 0 0 0\n 38 46 1 0 0 0 0\n 46 47 2 0 0 0 0\n 47 48 1 0 0 0 0\n 48 36 2 0 0 0 0\n 49 47 1 0 0 0 0\n 50 49 1 0 0 0 0\n 51 50 1 0 0 0 0\n 34 52 2 0 0 0 0\n 52 53 1 0 0 0 0\n 53 27 2 0 0 0 0\n 24 2 1 0 0 0 0\n 54 1 2 0 0 0 0\n 55 1 1 0 0 0 0\n 56 1 2 0 0 0 0\n 2 1 1 0 0 0 0\nM CHG 4 31 -1 55 -1 57 1 58 1\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 2 57 58\nM SPA 1 1 57\nM SDI 1 4 5.2805 -0.7778 5.2805 0.0622\nM SDI 1 4 6.1205 0.0622 6.1205 -0.7778\nM SMT 1 2\nM END", "smiles": "CCNc1nc(Nc2ccccc2)nc(Nc3ccc(/C=C/c4ccc(cc4S(=O)(=O)[O-])Nc5nc(NCC)nc(Nc6ccccc6)n5)c(c3)S(=O)(=O)[O-])n1.[Na+].[Na+]", "formula": "C36H34N12O6S2.2Na", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 1, "molecular_weight": "840.8451", "optical_activity": "NONE", "references": [ "c02f4cdf-dff2-47fd-8f4f-9e4e6f8cfb53", "d4b9620c-a16f-4cc9-8d64-cd13b7eacf61" ], "stereo_centers": 0 }, "unii": "NM0B12HGJ3" } ] }