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0 0 0\n 0.7145 -0.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7145 -0.9450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0116 -2.2444 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 0.0116 -2.2444 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 0.0116 -2.2444 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 2 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 2 0 0 0 0\n 10 11 1 0 0 0 0\n 2 11 2 0 0 0 0\n 6 11 1 0 0 0 0\n 12 13 2 0 0 0 0\n 12 14 2 0 0 0 0\n 12 15 1 0 0 0 0\n 3 12 1 0 0 0 0\n 16 17 2 0 0 0 0\n 16 18 2 0 0 0 0\n 16 19 1 0 0 0 0\n 9 16 1 0 0 0 0\n 20 21 2 0 0 0 0\n 22 23 1 0 0 0 0\n 23 24 2 0 0 0 0\n 24 25 1 0 0 0 0\n 25 26 2 0 0 0 0\n 26 27 1 0 0 0 0\n 22 27 2 0 0 0 0\n 28 29 2 0 0 0 0\n 28 30 2 0 0 0 0\n 31 32 1 0 0 0 0\n 34 35 2 0 0 0 0\n 34 36 2 0 0 0 0\n 34 37 1 0 0 0 0\n 33 34 1 0 0 0 0\n 32 33 1 0 0 0 0\n 28 31 1 0 0 0 0\n 25 28 1 0 0 0 0\n 21 22 1 0 0 0 0\n 8 20 1 0 0 0 0\n 38 39 2 0 0 0 0\n 40 41 1 0 0 0 0\n 41 42 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 40 45 2 0 0 0 0\n 46 47 2 0 0 0 0\n 46 48 2 0 0 0 0\n 49 50 1 0 0 0 0\n 52 53 2 0 0 0 0\n 52 54 2 0 0 0 0\n 52 55 1 0 0 0 0\n 51 52 1 0 0 0 0\n 50 51 1 0 0 0 0\n 46 49 1 0 0 0 0\n 43 46 1 0 0 0 0\n 39 40 1 0 0 0 0\n 4 38 1 0 0 0 0\n 7 56 1 0 0 0 0\n 5 57 1 0 0 0 0\nM CHG 8 1 1 15 -1 19 -1 37 -1 55 -1 58 1 59 1 60 1\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 4 1 58 59 60\nM SPA 1 1 1\nM SDI 1 4 -0.4084 -2.6644 -0.4084 -1.8244\nM SDI 1 4 0.4316 -1.8244 0.4316 -2.6644\nM SMT 1 4\nM END", "smiles": "c1cc(ccc1/N=N/c2c(cc3cc(c(c(c3c2N)O)/N=N/c4ccc(cc4)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "formula": "C26H21N5O19S6.4Na", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 2, "molecular_weight": "991.8237", "optical_activity": "NONE", "references": [ "05c3b542-d6cd-420e-b82b-397ed0f8d8ad", "28eedf9a-55c0-4c23-b31a-e662a44cbc39" ], "stereo_centers": 0 }, "unii": "O0HDY58362" } ] }