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0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 68.4609 -16.6931 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 68.1741 -21.9147 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0\n 64.6766 -21.8259 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0\n 77.6627 -36.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 76.3485 -36.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 75.3864 -35.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 74.0721 -35.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 73.1100 -34.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 71.7957 -35.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 70.8334 -34.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 69.5192 -34.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 68.5571 -33.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 67.2428 -34.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 66.2807 -33.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 64.9664 -33.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 64.0043 -32.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 62.6900 -32.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 61.7279 -31.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 60.4136 -32.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 59.4515 -31.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 58.1372 -31.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 70.8334 -27.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 69.5192 -26.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 68.5571 -27.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 67.2428 -27.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 66.2807 -28.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 64.9664 -27.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 64.0043 -28.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 62.6900 -28.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 61.7279 -29.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 60.4136 -29.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 59.4515 -30.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 58.1372 -29.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 55.7065 -30.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 56.0279 -31.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 57.1751 -30.6946 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0\n 71.7957 -26.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 73.1100 -26.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 74.0721 -25.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 75.3864 -25.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 76.3485 -24.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 77.6627 -25.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 68.4609 -16.6931 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 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 1 1 0 0 0 0\n 7 9 1 0 0 0 0\n 7 10 1 0 0 0 0\n 5 10 1 0 0 0 0\n 5 11 1 0 0 0 0\n 3 12 1 0 0 0 0\n 1 13 1 0 0 0 0\n 3 13 1 0 0 0 0\n 1 14 1 0 0 0 0\n 20 19 1 0 0 0 0\n 21 20 1 0 0 0 0\n 22 21 1 0 0 0 0\n 23 22 1 0 0 0 0\n 24 23 1 0 0 0 0\n 25 24 1 0 0 0 0\n 26 25 1 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 1 0 0 0 0\n 31 30 1 0 0 0 0\n 32 31 1 0 0 0 0\n 33 32 1 0 0 0 0\n 34 33 1 0 0 0 0\n 35 34 1 0 0 0 0\n 36 35 1 0 0 0 0\n 38 37 1 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 1 0 0 0 0\n 43 42 1 0 0 0 0\n 44 43 1 0 0 0 0\n 45 44 1 0 0 0 0\n 46 45 1 0 0 0 0\n 47 46 1 0 0 0 0\n 48 47 1 0 0 0 0\n 51 50 1 0 0 0 0\n 51 49 1 0 0 0 0\n 51 48 1 0 0 0 0\n 51 36 1 0 0 0 0\n 37 52 1 0 0 0 0\n 52 53 1 0 0 0 0\n 53 54 1 0 0 0 0\n 54 55 1 0 0 0 0\n 55 56 1 0 0 0 0\n 56 57 1 0 0 0 0\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 2 16 58\nM SPA 1 1 16\nM SDI 1 4 66.7762 -18.4006 66.7762 -14.5002\nM SDI 1 4 71.0551 -14.5002 71.0551 -18.4006\nM SMT 1 2\nM CHG 8 9 -1 11 -1 12 -1 14 -1 15 1 16 -1 17 1 18 2\nM CHG 2 51 1 58 -1\nM END", "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Li+].[Mg+2].[Na+].[O-][Si]12O[Si]([O-])(O1)O[Si]3([O-])O[Si]([O-])(O3)O2.[OH-].[OH-]", "formula": "C38H80N.Li.Mg.Na.O10Si4.2HO", "atropisomerism": "No", "charge": -1, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "911.6351", "optical_activity": "NONE", "references": [ "59d8e86e-9e92-4e51-86a0-44ec317ee939", "ad59626b-2571-44ae-a1a5-7159273ed4db" ], "stereo_centers": 0 }, "unii": "X687XDK09L" } ] }