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11.0410 -8.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0514 -10.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1926 -9.4320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.8998 -8.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7586 -9.4320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.8998 -9.0390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 10.3338 -8.1944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 36 58 1 0 0 0 0\n 39 72 1 0 0 0 0\n 54 67 1 0 0 0 0\n 75 69 1 0 0 0 0\n 70 45 1 0 0 0 0\n 77 86 1 0 0 0 0\n 38 52 1 0 0 0 0\n 42 76 1 0 0 0 0\n 37 32 1 0 0 0 0\n 87 85 1 0 0 0 0\n 77 1 1 6 0 0 0\n 80 2 1 1 0 0 0\n 76 3 1 6 0 0 0\n 4 32 1 0 0 0 0\n 5 32 1 0 0 0 0\n 48 6 1 6 0 0 0\n 7 11 1 0 0 0 0\n 8 14 1 0 0 0 0\n 9 29 1 0 0 0 0\n 10 28 1 0 0 0 0\n 49 11 1 1 0 0 0\n 38 12 1 1 0 0 0\n 39 13 1 6 0 0 0\n 14 58 1 0 0 0 0\n 45 15 1 1 0 0 0\n 84 16 1 1 0 0 0\n 86 17 1 1 0 0 0\n 62 18 1 6 0 0 0\n 52 19 1 1 0 0 0\n 54 20 1 6 0 0 0\n 87 21 1 6 0 0 0\n 61 22 1 6 0 0 0\n 23 41 1 0 0 0 0\n 58 24 1 6 0 0 0\n 67 25 1 1 0 0 0\n 69 26 1 6 0 0 0\n 71 27 1 6 0 0 0\n 28 83 1 0 0 0 0\n 29 83 1 0 0 0 0\n 74 30 1 6 0 0 0\n 73 31 1 6 0 0 0\n 32 23 1 0 0 0 0\n 33 46 1 0 0 0 0\n 34 44 1 0 0 0 0\n 35 82 2 0 0 0 0\n 36 47 1 0 0 0 0\n 37 80 1 0 0 0 0\n 38 33 1 0 0 0 0\n 39 34 1 0 0 0 0\n 40 43 1 0 0 0 0\n 41 88 1 0 0 0 0\n 42 51 1 0 0 0 0\n 43 84 1 0 0 0 0\n 44 66 1 0 0 0 0\n 45 50 1 0 0 0 0\n 46 68 1 0 0 0 0\n 47 65 1 0 0 0 0\n 48 60 1 0 0 0 0\n 49 63 1 0 0 0 0\n 50 86 1 0 0 0 0\n 51 85 2 0 0 0 0\n 52 81 1 0 0 0 0\n 53 62 1 0 0 0 0\n 54 49 1 0 0 0 0\n 72 55 1 1 0 0 0\n 75 56 1 1 0 0 0\n 70 57 1 1 0 0 0\n 58 61 1 0 0 0 0\n 59 82 1 0 0 0 0\n 60 79 1 0 0 0 0\n 61 65 1 0 0 0 0\n 62 88 1 0 0 0 0\n 63 78 1 0 0 0 0\n 81 64 1 6 0 0 0\n 65 55 1 1 0 0 0\n 66 56 1 1 0 0 0\n 67 73 1 0 0 0 0\n 68 59 1 1 0 0 0\n 69 74 1 0 0 0 0\n 70 83 1 0 0 0 0\n 71 66 1 0 0 0 0\n 72 71 1 0 0 0 0\n 73 78 1 0 0 0 0\n 74 79 1 0 0 0 0\n 75 48 1 0 0 0 0\n 76 84 1 0 0 0 0\n 77 40 1 0 0 0 0\n 78 57 1 1 0 0 0\n 79 64 1 1 0 0 0\n 80 88 1 0 0 0 0\n 81 68 1 0 0 0 0\n 88 82 1 1 0 0 0\n 83 77 1 0 0 0 0\n 84 87 1 0 0 0 0\n 85 80 1 0 0 0 0\n 86 76 1 0 0 0 0\n 87 53 1 0 0 0 0\nM END", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CCC(C)(C)C[C@@]4([H])C5=CC[C@]6([H])[C@@]7(C)C[C@@H]([C@@H](C(CO)(CO)[C@]7([H])CC[C@@]6(C)[C@]5(C)C[C@H]3O)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](CO)O8)O)O)O)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]%10[C@@H]([C@@](CO)(CO%10)O)O)O", "formula": "C57H92O28", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ABSOLUTE", "defined_stereo": 31, "ez_centers": 0, "molecular_weight": "1225.3258", "optical_activity": "UNSPECIFIED", "references": [ "2e942495-26e2-42a9-bc6b-1644af56af24", "eba4f926-cf54-4a5c-abe5-01e42614cbdb" ], "stereo_centers": 31 }, "unii": "CWJ06TA2GI" } ] }