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0\n 10.6556 -7.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2281 -6.6898 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2241 -10.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9409 -10.8160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.2241 -9.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6686 -7.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6686 -8.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3808 -9.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3796 -7.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0959 -7.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0959 -8.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8096 -9.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8056 -7.5224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5198 -7.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5198 -8.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2363 -9.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9491 -8.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9491 -7.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2281 -7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8096 -10.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0845 -10.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0845 -11.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7909 -12.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5103 -11.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5103 -10.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3796 -6.6986 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9494 -7.5207 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 4.9494 -9.1741 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3665 -10.4016 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3606 -12.0490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7909 -12.8831 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2241 -12.0548 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6615 -9.1595 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6556 -7.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2281 -6.6898 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2241 -10.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9409 -10.8160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.2241 -9.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7 10 2 0 0 0 0\n 15 16 2 0 0 0 0\n 1 2 2 0 0 0 0\n 16 17 1 0 0 0 0\n 9 8 1 0 0 0 0\n 17 18 2 0 0 0 0\n 8 5 1 0 0 0 0\n 18 19 1 0 0 0 0\n 5 4 2 0 0 0 0\n 19 20 2 0 0 0 0\n 20 15 1 0 0 0 0\n 4 1 1 0 0 0 0\n 4 21 1 0 0 0 0\n 9 10 1 0 0 0 0\n 1 22 1 0 0 0 0\n 2 23 1 0 0 0 0\n 10 11 1 0 0 0 0\n 16 24 1 0 0 0 0\n 2 3 1 0 0 0 0\n 17 25 1 0 0 0 0\n 11 12 2 0 0 0 0\n 18 26 1 0 0 0 0\n 5 6 1 0 0 0 0\n 19 27 1 0 0 0 0\n 12 13 1 0 0 0 0\n 12 28 1 0 0 0 0\n 3 6 2 0 0 0 0\n 13 29 2 0 0 0 0\n 13 14 1 0 0 0 0\n 14 30 1 0 0 0 0\n 14 9 2 0 0 0 0\n 20 31 1 0 0 0 0\n 6 7 1 0 0 0 0\n 31 32 1 0 0 0 0\n 7 15 1 0 0 0 0\n 31 33 2 0 0 0 0\n 69 70 2 0 0 0 0\n 72 69 1 0 0 0 0\n 69 90 1 0 0 0 0\n 70 91 1 0 0 0 0\n 70 71 1 0 0 0 0\n 71 74 2 0 0 0 0\n 73 72 2 0 0 0 0\n 72 89 1 0 0 0 0\n 76 73 1 0 0 0 0\n 73 74 1 0 0 0 0\n 74 75 1 0 0 0 0\n 75 78 2 0 0 0 0\n 75 83 1 0 0 0 0\n 77 76 1 0 0 0 0\n 77 78 1 0 0 0 0\n 82 77 2 0 0 0 0\n 78 79 1 0 0 0 0\n 79 80 2 0 0 0 0\n 80 81 1 0 0 0 0\n 80 96 1 0 0 0 0\n 81 97 2 0 0 0 0\n 81 82 1 0 0 0 0\n 82 98 1 0 0 0 0\n 83 84 2 0 0 0 0\n 88 83 1 0 0 0 0\n 84 85 1 0 0 0 0\n 84 92 1 0 0 0 0\n 85 86 2 0 0 0 0\n 85 93 1 0 0 0 0\n 86 87 1 0 0 0 0\n 86 94 1 0 0 0 0\n 87 88 2 0 0 0 0\n 87 95 1 0 0 0 0\n 88 99 1 0 0 0 0\n 99100 1 0 0 0 0\n 99101 2 0 0 0 0\n 36 37 2 0 0 0 0\n 39 36 1 0 0 0 0\n 36 57 1 0 0 0 0\n 37 58 1 0 0 0 0\n 37 38 1 0 0 0 0\n 38 41 2 0 0 0 0\n 40 39 2 0 0 0 0\n 39 56 1 0 0 0 0\n 43 40 1 0 0 0 0\n 40 41 1 0 0 0 0\n 41 42 1 0 0 0 0\n 42 45 2 0 0 0 0\n 42 50 1 0 0 0 0\n 44 43 1 0 0 0 0\n 44 45 1 0 0 0 0\n 49 44 2 0 0 0 0\n 45 46 1 0 0 0 0\n 46 47 2 0 0 0 0\n 47 48 1 0 0 0 0\n 47 63 1 0 0 0 0\n 48 64 2 0 0 0 0\n 48 49 1 0 0 0 0\n 49 65 1 0 0 0 0\n 50 51 2 0 0 0 0\n 55 50 1 0 0 0 0\n 51 52 1 0 0 0 0\n 51 59 1 0 0 0 0\n 52 53 2 0 0 0 0\n 52 60 1 0 0 0 0\n 53 54 1 0 0 0 0\n 53 61 1 0 0 0 0\n 54 55 2 0 0 0 0\n 54 62 1 0 0 0 0\n 55 66 1 0 0 0 0\n 66 67 1 0 0 0 0\n 66 68 2 0 0 0 0\nM CHG 8 22 -1 32 -1 34 3 35 3 57 -1 67 -1 90 -1 100 -1\nM STY 2 1 MUL 2 MUL\nM SCN 1 1 HT \nM SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15\nM SAL 1 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30\nM SAL 1 15 31 32 33 36 37 38 39 40 41 42 43 44 45 46 47\nM SAL 1 15 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62\nM SAL 1 15 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77\nM SAL 1 15 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92\nM SAL 1 9 93 94 95 96 97 98 99 100 101\nM SPA 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15\nM SPA 1 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30\nM SPA 1 3 31 32 33\nM SDI 1 4 4.5294 -13.3031 4.5294 -6.2698\nM SDI 1 4 11.0815 -6.2698 11.0815 -13.3031\nM SMT 1 3\nM SCN 1 2 HT \nM SAL 2 2 34 35\nM SPA 2 1 34\nM SDI 2 4 1.4826 -10.0861 1.4826 -9.2461\nM SDI 2 4 2.3226 -9.2461 2.3226 -10.0861\nM SMT 2 2\nM END", "smiles": "c1c2c(c-3cc(c(=O)c(c3oc2c(c(c1Br)[O-])Br)Br)Br)-c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)[O-].c1c2c(c-3cc(c(=O)c(c3oc2c(c(c1Br)[O-])Br)Br)Br)-c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)[O-].c1c2c(c-3cc(c(=O)c(c3oc2c(c(c1Br)[O-])Br)Br)Br)-c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)[O-].[Al+3].[Al+3]", "formula": "3C20H2Br4Cl4O5.2Al", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "2404.9235", "optical_activity": "NONE", "references": [ "e0f5c285-d679-4aac-a510-8f0715cee317", "542d3455-cc30-45f4-924f-8e868462cc54" ], "stereo_centers": 0 }, "unii": "ZK64F7XSTX" } ] }