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0 0 0 0\n 0.7393 -4.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2639 -3.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4850 -4.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9207 -4.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2749 -2.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9410 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6621 -2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3439 -2.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9787 -2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5587 -2.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3893 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3344 -0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8986 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0432 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4193 -6.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7804 -2.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1134 -4.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5074 -3.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7529 -0.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3303 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0382 -0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5433 -6.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9398 2.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8338 -1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 8 1 0 0 0 0\n 3 9 1 0 0 0 0\n 4 1 1 0 0 0 0\n 5 1 2 0 0 0 0\n 6 3 2 0 0 0 0\n 7 2 2 0 0 0 0\n 8 12 1 0 0 0 0\n 9 11 1 0 0 0 0\n 10 4 1 0 0 0 0\n 11 10 1 0 0 0 0\n 12 10 1 0 0 0 0\n 13 19 1 0 0 0 0\n 14 21 1 0 0 0 0\n 15 20 1 0 0 0 0\n 16 1 1 0 0 0 0\n 17 3 1 0 0 0 0\n 18 2 1 0 0 0 0\n 19 29 1 0 0 0 0\n 20 30 1 0 0 0 0\n 21 25 1 0 0 0 0\n 22 16 1 0 0 0 0\n 23 18 1 0 0 0 0\n 24 17 1 0 0 0 0\n 25 35 1 0 0 0 0\n 26 19 1 0 0 0 0\n 27 21 1 0 0 0 0\n 28 20 1 0 0 0 0\n 29 40 1 0 0 0 0\n 30 34 1 0 0 0 0\n 31 41 1 0 0 0 0\n 32 36 1 0 0 0 0\n 33 42 1 0 0 0 0\n 34 45 1 0 0 0 0\n 35 52 1 0 0 0 0\n 36 56 1 0 0 0 0\n 37 26 1 0 0 0 0\n 38 28 1 0 0 0 0\n 39 27 1 0 0 0 0\n 40 63 1 0 0 0 0\n 41 57 1 0 0 0 0\n 42 58 1 0 0 0 0\n 43 44 1 0 0 0 0\n 44 23 1 0 0 0 0\n 45 46 1 0 0 0 0\n 46 59 1 0 0 0 0\n 47 24 1 0 0 0 0\n 48 47 1 0 0 0 0\n 49 48 1 0 0 0 0\n 50 49 1 0 0 0 0\n 51 50 1 0 0 0 0\n 52 51 1 0 0 0 0\n 53 22 1 0 0 0 0\n 54 53 1 0 0 0 0\n 55 54 1 0 0 0 0\n 56 37 1 0 0 0 0\n 57 38 1 0 0 0 0\n 58 39 1 0 0 0 0\n 59 60 1 0 0 0 0\n 60 43 1 0 0 0 0\n 61 55 1 0 0 0 0\n 62 61 1 0 0 0 0\n 63 62 1 0 0 0 0\n 64 31 1 0 0 0 0\n 65 32 1 0 0 0 0\n 66 33 1 0 0 0 0\nM END", "smiles": "CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)OC(=O)CCCCCCCCCCC(CCCCCC)O)O", "formula": "C57H110O9", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "MIXED", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "939.4801", "optical_activity": "UNSPECIFIED", "references": [ "ab22feaf-8213-4bb9-a36e-5e49068dd8e9", "47ea4acd-70af-4f5e-87a0-6dfbc938682f" ], "stereo_centers": 3 }, "unii": "06YD7896S3" } ] }