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2.8777 -6.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7023 -5.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2900 -5.7614 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0046 -6.1737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4339 -4.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7192 -4.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7192 -5.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4339 -6.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1485 -5.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1485 -4.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2753 -5.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4508 -3.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8631 -4.5246 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5777 -4.1123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1508 -3.7000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 10.0239 -3.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8485 -4.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4362 -4.1123 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0069 -4.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2923 -4.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2923 -5.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0069 -5.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7216 -5.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7216 -4.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1508 -5.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4362 -5.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7216 -6.9983 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 11.8379 -4.1123 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 65 31 1 0 0 0 0\n 28 22 1 0 0 0 0\n 22 21 1 0 0 0 0\n 21 18 1 0 0 0 0\n 15 12 1 0 0 0 0\n 12 11 1 0 0 0 0\n 11 8 1 0 0 0 0\n 6 1 1 0 0 0 0\n 5 2 1 0 0 0 0\n 8 3 2 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 2 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 8 7 1 0 0 0 0\n 11 9 2 0 0 0 0\n 11 10 2 0 0 0 0\n 18 13 2 0 0 0 0\n 14 13 1 0 0 0 0\n 15 14 2 0 0 0 0\n 16 15 1 0 0 0 0\n 17 16 2 0 0 0 0\n 18 17 1 0 0 0 0\n 21 19 2 0 0 0 0\n 21 20 2 0 0 0 0\n 32 26 1 0 0 0 0\n 26 23 1 0 0 0 0\n 26 24 2 0 0 0 0\n 26 25 2 0 0 0 0\n 32 27 2 0 0 0 0\n 28 27 1 0 0 0 0\n 29 28 2 0 0 0 0\n 30 29 1 0 0 0 0\n 31 30 2 0 0 0 0\n 32 31 1 0 0 0 0\n 66 63 1 0 0 0 0\n 60 54 1 0 0 0 0\n 54 53 1 0 0 0 0\n 53 50 1 0 0 0 0\n 47 44 1 0 0 0 0\n 44 43 1 0 0 0 0\n 43 40 1 0 0 0 0\n 38 33 1 0 0 0 0\n 37 34 1 0 0 0 0\n 40 35 2 0 0 0 0\n 36 35 1 0 0 0 0\n 37 36 2 0 0 0 0\n 38 37 1 0 0 0 0\n 39 38 2 0 0 0 0\n 40 39 1 0 0 0 0\n 43 41 2 0 0 0 0\n 43 42 2 0 0 0 0\n 50 45 2 0 0 0 0\n 46 45 1 0 0 0 0\n 47 46 2 0 0 0 0\n 48 47 1 0 0 0 0\n 49 48 2 0 0 0 0\n 50 49 1 0 0 0 0\n 53 51 2 0 0 0 0\n 53 52 2 0 0 0 0\n 64 58 1 0 0 0 0\n 58 55 1 0 0 0 0\n 58 56 2 0 0 0 0\n 58 57 2 0 0 0 0\n 64 59 2 0 0 0 0\n 60 59 1 0 0 0 0\n 61 60 2 0 0 0 0\n 62 61 1 0 0 0 0\n 63 62 2 0 0 0 0\n 64 63 1 0 0 0 0\n 66 65 2 0 0 0 0\nM CHG 4 23 -1 55 -1 67 1 68 1\nM END", "smiles": "C(=C\\c1ccc(cc1S(=O)(=O)[O-])NS(=O)(=O)c2ccc(cc2)NS(=O)(=O)c3ccc(c(c3)Cl)Cl)/c4ccc(cc4S(=O)(=O)[O-])NS(=O)(=O)c5ccc(cc5)NS(=O)(=O)c6ccc(c(c6)Cl)Cl.[Na+].[Na+]", "formula": "C38H26Cl4N4O14S6.2Na", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 1, "molecular_weight": "1142.8207", "optical_activity": "NONE", "references": [ "e1029585-1f1d-4b49-bab7-4ffe93191656", "32c24e36-ff9c-44d9-bdee-7c14961caf68" ], "stereo_centers": 0 }, "unii": "0R0G91RV69" } ] }