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0 0 0 0 0 0 0 0 0\n 11.0023 -11.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7109 -10.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4311 -11.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1396 -10.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8598 -11.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5685 -10.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2887 -11.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9972 -10.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7174 -11.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.4260 -10.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.1462 -11.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.8548 -10.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8533 -11.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1447 -11.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4245 -11.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7159 -11.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9957 -11.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2872 -11.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5670 -11.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8584 -11.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1382 -11.1053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5406 -10.3851 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 2.4179 -10.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7359 -11.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 1 0 0 0 0\n 11 12 1 0 0 0 0\n 12 13 1 0 0 0 0\n 13 14 1 0 0 0 0\n 14 15 1 0 0 0 0\n 2 16 1 0 0 0 0\n 16 17 1 0 0 0 0\n 17 18 1 0 0 0 0\n 18 19 1 0 0 0 0\n 19 20 1 0 0 0 0\n 20 21 1 0 0 0 0\n 21 22 1 0 0 0 0\n 22 23 1 0 0 0 0\n 23 24 1 0 0 0 0\n 24 25 1 0 0 0 0\n 24 26 2 0 0 0 0\n 24 27 2 0 0 0 0\nM CHG 2 1 1 25 -1\nM END", "smiles": "CCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-].[Na+]", "formula": "C18H37O7S.Na", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "420.5387", "optical_activity": "NONE", "references": [ 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