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29.9395 -7.3149 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0\n 19.1485 -4.1979 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 24.5375 -9.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.1507 -10.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.1507 -11.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 24.4792 -12.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 25.8585 -11.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 25.8585 -10.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 28.5523 -10.4343 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 27.2048 -9.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 27.2273 -7.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 27.2048 -8.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7400 -6.9633 0.0000 Al 0 1 0 0 0 0 0 0 0 0 0 0\n 2 6 1 0 0 0 0\n 14 17 2 0 0 0 0\n 7 8 2 0 0 0 0\n 13 18 1 0 0 0 0\n 1 19 1 0 0 0 0\n 9 20 1 0 0 0 0\n 20 21 1 0 0 0 0\n 1 4 2 0 0 0 0\n 7 10 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 12 2 0 0 0 0\n 20 25 2 0 0 0 0\n 21 22 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 27 1 0 0 0 0\n 11 10 1 0 0 0 0\n 27 26 1 0 0 0 0\n 11 12 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 8 1 0 0 0 0\n 27 29 2 0 0 0 0\n 7 4 1 0 0 0 0\n 1 2 1 0 0 0 0\n 4 5 1 0 0 0 0\n 11 15 2 0 0 0 0\n 12 28 1 0 0 0 0\n 28 13 2 0 0 0 0\n 13 14 1 0 0 0 0\n 14 15 1 0 0 0 0\n 15 16 1 0 0 0 0\n 32 36 1 0 0 0 0\n 44 47 2 0 0 0 0\n 37 38 2 0 0 0 0\n 43 48 1 0 0 0 0\n 31 49 1 0 0 0 0\n 39 50 1 0 0 0 0\n 50 51 1 0 0 0 0\n 31 34 2 0 0 0 0\n 37 40 1 0 0 0 0\n 38 39 1 0 0 0 0\n 39 42 2 0 0 0 0\n 50 55 2 0 0 0 0\n 51 52 2 0 0 0 0\n 52 53 1 0 0 0 0\n 53 54 2 0 0 0 0\n 54 55 1 0 0 0 0\n 55 57 1 0 0 0 0\n 41 40 1 0 0 0 0\n 57 56 1 0 0 0 0\n 41 42 1 0 0 0 0\n 32 33 2 0 0 0 0\n 33 38 1 0 0 0 0\n 57 59 2 0 0 0 0\n 37 34 1 0 0 0 0\n 31 32 1 0 0 0 0\n 34 35 1 0 0 0 0\n 41 45 2 0 0 0 0\n 42 58 1 0 0 0 0\n 58 43 2 0 0 0 0\n 43 44 1 0 0 0 0\n 44 45 1 0 0 0 0\n 45 46 1 0 0 0 0\n 61 65 1 0 0 0 0\n 73 76 2 0 0 0 0\n 66 67 2 0 0 0 0\n 72 77 1 0 0 0 0\n 60 78 1 0 0 0 0\n 68 79 1 0 0 0 0\n 79 80 1 0 0 0 0\n 60 63 2 0 0 0 0\n 66 69 1 0 0 0 0\n 67 68 1 0 0 0 0\n 68 71 2 0 0 0 0\n 79 84 2 0 0 0 0\n 80 81 2 0 0 0 0\n 81 82 1 0 0 0 0\n 82 83 2 0 0 0 0\n 83 84 1 0 0 0 0\n 84 86 1 0 0 0 0\n 70 69 1 0 0 0 0\n 86 85 1 0 0 0 0\n 70 71 1 0 0 0 0\n 61 62 2 0 0 0 0\n 62 67 1 0 0 0 0\n 86 88 2 0 0 0 0\n 66 63 1 0 0 0 0\n 60 61 1 0 0 0 0\n 63 64 1 0 0 0 0\n 70 74 2 0 0 0 0\n 71 87 1 0 0 0 0\n 87 72 2 0 0 0 0\n 72 73 1 0 0 0 0\n 73 74 1 0 0 0 0\n 74 75 1 0 0 0 0\nM STY 1 1 MUL\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 8 9 10 11 12 13 14 15 16\nM SAL 1 8 17 18 19 20 21 22 23 24\nM SAL 1 8 25 26 27 28 29 31 32 33\nM SAL 1 8 34 35 36 37 38 39 40 41\nM SAL 1 8 42 43 44 45 46 47 48 49\nM SAL 1 8 50 51 52 53 54 55 56 57\nM SAL 1 8 58 59 60 61 62 63 64 65\nM SAL 1 8 66 67 68 69 70 71 72 73\nM SAL 1 8 74 75 76 77 78 79 80 81\nM SAL 1 7 82 83 84 85 86 87 88\nM SPA 1 8 1 2 3 4 5 6 7 8\nM SPA 1 8 9 10 11 12 13 14 15 16\nM SPA 1 8 17 18 19 20 21 22 23 24\nM SPA 1 5 25 26 27 28 29\nM SDI 1 4 17.9400 -13.7233 17.9400 -1.5553\nM SDI 1 4 32.0840 -1.5553 32.0840 -13.7233\nM SMT 1 3\nM STY 1 2 MUL\nM SAL 2 2 30 89\nM SPA 2 1 30\nM SDI 2 4 11.4400 -8.2633 11.4400 -5.2473\nM SDI 2 4 14.1440 -5.2473 14.1440 -8.2633\nM SMT 2 2\nM CHG 8 19 -1 26 -1 30 3 49 -1 56 -1 78 -1 85 -1 89 3\nM END", "smiles": "c1ccc(c(c1)-c2c3cc(c(c(c3oc4-c2cc(c(=O)c4I)I)I)[O-])I)C(=O)[O-].c1ccc(c(c1)-c2c3cc(c(c(c3oc4-c2cc(c(=O)c4I)I)I)[O-])I)C(=O)[O-].c1ccc(c(c1)-c2c3cc(c(c(c3oc4-c2cc(c(=O)c4I)I)I)[O-])I)C(=O)[O-].[Al+3].[Al+3]", "formula": "3C20H6I4O5.2Al", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "2555.5949", "optical_activity": "NONE", "references": [ "3a9253b8-264a-4f62-9e58-4893a5974815" ], "stereo_centers": 0 }, "unii": "WXF83K327F" } ] }