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0 0 0 0 0 0 0\n 10.6971 -3.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4111 -3.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3047 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8726 -7.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5866 -7.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1586 -7.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5530 -3.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9852 -5.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2670 -7.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 1 2 0 0 0 0\n 4 8 1 0 0 0 0\n 5 7 1 0 0 0 0\n 6 4 1 0 0 0 0\n 7 12 2 0 0 0 0\n 8 5 1 0 0 0 0\n 9 14 1 0 0 0 0\n 10 6 2 0 0 0 0\n 11 9 1 0 0 0 0\n 12 3 1 0 0 0 0\n 13 2 2 0 0 0 0\n 14 4 2 0 0 0 0\n 15 1 1 0 0 0 0\n 16 2 1 0 0 0 0\n 17 3 1 0 0 0 0\n 18 9 2 0 0 0 0\n 19 15 1 0 0 0 0\n 20 17 1 0 0 0 0\n 21 16 1 0 0 0 0\n 22 5 2 0 0 0 0\n 23 11 2 0 0 0 0\n 24 20 2 0 0 0 0\n 25 21 2 0 0 0 0\n 26 19 2 0 0 0 0\n 27 31 2 0 0 0 0\n 28 30 2 0 0 0 0\n 29 32 2 0 0 0 0\n 30 43 1 0 0 0 0\n 31 44 1 0 0 0 0\n 32 41 1 0 0 0 0\n 33 6 1 0 0 0 0\n 34 10 1 0 0 0 0\n 35 11 1 0 0 0 0\n 36 20 1 0 0 0 0\n 37 19 1 0 0 0 0\n 38 21 1 0 0 0 0\n 39 28 1 0 0 0 0\n 40 29 1 0 0 0 0\n 41 53 1 0 0 0 0\n 42 27 1 0 0 0 0\n 43 52 1 0 0 0 0\n 44 50 1 0 0 0 0\n 45 37 1 0 0 0 0\n 46 36 1 0 0 0 0\n 47 38 1 0 0 0 0\n 48 40 1 0 0 0 0\n 49 39 1 0 0 0 0\n 50 63 1 0 0 0 0\n 51 42 1 0 0 0 0\n 52 74 1 0 0 0 0\n 53 76 1 0 0 0 0\n 54 59 1 0 0 0 0\n 55 58 1 0 0 0 0\n 56 57 1 0 0 0 0\n 57 65 1 0 0 0 0\n 58 69 1 0 0 0 0\n 59 73 1 0 0 0 0\n 60 48 1 0 0 0 0\n 61 46 1 0 0 0 0\n 62 61 1 0 0 0 0\n 63 62 1 0 0 0 0\n 64 60 1 0 0 0 0\n 65 64 1 0 0 0 0\n 66 45 1 0 0 0 0\n 67 49 1 0 0 0 0\n 68 67 1 0 0 0 0\n 69 68 1 0 0 0 0\n 70 66 1 0 0 0 0\n 71 51 1 0 0 0 0\n 72 71 1 0 0 0 0\n 73 72 1 0 0 0 0\n 74 70 1 0 0 0 0\n 75 77 1 0 0 0 0\n 76 75 1 0 0 0 0\n 77 47 1 0 0 0 0\n 78 54 1 0 0 0 0\n 79 55 1 0 0 0 0\n 80 56 1 0 0 0 0\n 7 13 1 0 0 0 0\n 18 10 1 0 0 0 0\nM END", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)Oc1cc(cc(c1OC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC)C(=O)Oc2cc(cc(c2O)O)C(=O)O", "formula": "C68H106O12", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 3, "molecular_weight": "1115.5646", "optical_activity": "NONE", "references": [ "84a2268f-d913-4fc2-a08a-92a68bb554dd", "aaaf4a42-aea8-4e93-8cc3-5b676d0c37e3" ], "stereo_centers": 0 }, "unii": "PGQ9BY2MDE" } ] }