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0 0 0 0 0\n 15.2541 -7.7522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3293 -7.3938 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3293 -6.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4974 -7.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1546 -7.3938 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 10.3293 -8.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3293 -7.3938 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3293 -6.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4974 -7.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1546 -7.3938 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 10.3293 -8.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3293 -7.3938 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3293 -6.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4974 -7.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1546 -7.3938 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 10.3293 -8.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3293 -7.3938 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3293 -6.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4974 -7.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1546 -7.3938 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 10.3293 -8.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3293 -7.3938 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3293 -6.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4974 -7.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1546 -7.3938 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 10.3293 -8.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\n 12 8 1 0 0 0 0\n 12 9 1 0 0 0 0\n 12 10 1 0 0 0 0\n 12 11 2 0 0 0 0\n 44 45 2 0 0 0 0\n 44 46 1 0 0 0 0\n 44 47 1 0 0 0 0\n 44 48 1 0 0 0 0\n 39 40 2 0 0 0 0\n 39 41 1 0 0 0 0\n 39 42 1 0 0 0 0\n 39 43 1 0 0 0 0\n 34 35 2 0 0 0 0\n 34 36 1 0 0 0 0\n 34 37 1 0 0 0 0\n 34 38 1 0 0 0 0\n 29 30 2 0 0 0 0\n 29 31 1 0 0 0 0\n 29 32 1 0 0 0 0\n 29 33 1 0 0 0 0\n 24 25 2 0 0 0 0\n 24 26 1 0 0 0 0\n 24 27 1 0 0 0 0\n 24 28 1 0 0 0 0\n 23 19 1 0 0 0 0\n 23 20 1 0 0 0 0\n 23 21 1 0 0 0 0\n 23 22 2 0 0 0 0\nM CHG 8 4 -1 6 3 7 1 8 -1 9 -1 17 3 18 3 19 -1\nM CHG 6 20 -1 27 -1 32 -1 37 -1 42 -1 47 -1\nM STY 4 1 MUL 2 MUL 3 MUL 4 MUL\nM SCN 1 1 HT \nM SAL 1 3 6 17 18\nM SPA 1 1 6\nM SDI 1 4 5.4849 -7.8779 5.4849 -7.0379\nM SDI 1 4 6.3249 -7.0379 6.3249 -7.8779\nM SMT 1 3\nM SCN 1 2 HT \nM SAL 2 15 1 2 3 4 5 24 25 26 27 28 29 30 31 32 33\nM SAL 2 15 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48\nM SPA 2 5 1 2 3 4 5\nM SDI 2 4 9.0774 -8.6347 9.0774 -6.1492\nM SDI 2 4 11.5746 -6.1492 11.5746 -8.6347\nM SMT 2 6\nM SCN 1 3 HT \nM SAL 3 10 8 9 10 11 12 19 20 21 22 23\nM SPA 3 5 8 9 10 11 12\nM SDI 3 4 14.0022 -8.9931 14.0022 -6.5076\nM SDI 3 4 16.4994 -6.5076 16.4994 -8.9931\nM SMT 3 2\nM SCN 1 4 HT \nM SAL 4 4 13 14 15 16\nM SPA 4 1 13\nM SDI 4 4 18.2709 -7.7026 18.2709 -6.8626\nM SDI 4 4 19.1109 -6.8626 19.1109 -7.7026\nM SMT 4 4\nM END", "smiles": "P(=O)(O)([O-])O.[Al+3].[Na+].[O-]P([O-])(O)=O.O.O.O.O.[Al+3].[Al+3].[O-]P([O-])(O)=O.P(=O)(O)([O-])O.P(=O)(O)([O-])O.P(=O)(O)([O-])O.P(=O)(O)([O-])O.P(=O)(O)([O-])O", "formula": "3Al.Na.2HO4P.4H2O.6H2O4P", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "949.8778", "optical_activity": "NONE", "references": [ "0b0fbe21-e984-4821-8e99-91875bf45bd0", "794f23d7-3d90-42c9-ad28-90f0210d9fe4" ], "stereo_centers": 0 }, "unii": "7N091Y877O" } ] }