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0 0 0 0 0 0 0\n 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0013 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7158 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4302 -7.0125 0.0000 C 0 0 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 4 5 2 0 0 0 0\n 4 6 1 0 0 0 0\n 1 4 1 0 0 0 0\n 7 8 2 0 0 0 0\n 7 9 1 0 0 0 0\n 2 7 1 0 0 0 0\n 10 11 2 0 0 0 0\n 10 12 1 0 0 0 0\n 3 10 1 0 0 0 0\n 2 13 1 0 0 0 0\n 14 15 1 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 1 0 0 0 0\n 17 18 1 0 0 0 0\n 18 19 1 0 0 0 0\n 19 20 1 0 0 0 0\n 20 21 1 0 0 0 0\n 21 22 1 0 0 0 0\n 22 23 1 0 0 0 0\n 23 24 1 0 0 0 0\n 24 25 1 0 0 0 0\n 26 27 1 0 0 0 0\n 27 28 1 0 0 0 0\n 28 29 1 0 0 0 0\n 29 30 1 0 0 0 0\n 30 31 1 0 0 0 0\n 31 32 1 0 0 0 0\n 32 33 1 0 0 0 0\n 15 26 1 0 0 0 0\n 12 14 1 0 0 0 0\n 34 35 1 0 0 0 0\n 35 36 1 0 0 0 0\n 36 37 1 0 0 0 0\n 37 38 1 0 0 0 0\n 38 39 1 0 0 0 0\n 39 40 1 0 0 0 0\n 40 41 1 0 0 0 0\n 41 42 1 0 0 0 0\n 42 43 1 0 0 0 0\n 43 44 1 0 0 0 0\n 44 45 1 0 0 0 0\n 46 47 1 0 0 0 0\n 47 48 1 0 0 0 0\n 48 49 1 0 0 0 0\n 49 50 1 0 0 0 0\n 50 51 1 0 0 0 0\n 51 52 1 0 0 0 0\n 52 53 1 0 0 0 0\n 35 46 1 0 0 0 0\n 9 34 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\n 57 58 1 0 0 0 0\n 58 59 1 0 0 0 0\n 59 60 1 0 0 0 0\n 60 61 1 0 0 0 0\n 61 62 1 0 0 0 0\n 62 63 1 0 0 0 0\n 63 64 1 0 0 0 0\n 64 65 1 0 0 0 0\n 66 67 1 0 0 0 0\n 67 68 1 0 0 0 0\n 68 69 1 0 0 0 0\n 69 70 1 0 0 0 0\n 70 71 1 0 0 0 0\n 71 72 1 0 0 0 0\n 72 73 1 0 0 0 0\n 55 66 1 0 0 0 0\n 6 54 1 0 0 0 0\nM END", "smiles": "CCCCCCCCCCC(CCCCCCCC)COC(=O)CC(CC(=O)OCC(CCCCCCCC)CCCCCCCCCC)(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)O", "formula": "C66H128O7", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "MIXED", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "1033.7208", "optical_activity": "UNSPECIFIED", "references": [ "0dff77e7-255d-40b2-bbc6-2772f0e0dec6", "a63a4e81-5f56-4fd9-8a16-d4b63e763525" ], "stereo_centers": 3 }, "unii": "35X8CT063R" } ] }