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0 0 0\n 18 26 1 1 0 0 0\n 17 27 1 6 0 0 0\n 14 28 1 6 0 0 0\n 28 29 1 0 0 0 0\n 29 30 1 0 0 0 0\n 30 31 1 6 0 0 0\n 31 32 1 0 0 0 0\n 32 33 1 1 0 0 0\n 32 34 1 0 0 0 0\n 35 34 1 0 0 0 0\n 35 36 1 6 0 0 0\n 36 37 1 0 0 0 0\n 36 38 2 0 0 0 0\n 39 35 1 0 0 0 0\n 39 40 1 1 0 0 0\n 41 39 1 0 0 0 0\n 41 42 1 6 0 0 0\n 43 41 1 0 0 0 0\n 32 43 1 0 0 0 0\n 43 44 1 1 0 0 0\n 45 30 1 0 0 0 0\n 45 46 1 1 0 0 0\n 47 45 1 0 0 0 0\n 47 48 1 6 0 0 0\n 49 47 1 0 0 0 0\n 49 50 1 1 0 0 0\n 50 51 2 0 0 0 0\n 50 52 1 0 0 0 0\n 53 49 1 0 0 0 0\n 29 53 1 0 0 0 0\n 29 54 1 1 0 0 0\n 13 55 1 0 0 0 0\n 13 56 1 0 0 0 0\n 12 57 1 1 0 0 0\n 9 58 1 6 0 0 0\n 8 59 1 1 0 0 0\n 5 60 1 6 0 0 0\n 2 61 1 0 0 0 0\n 61 62 2 0 0 0 0\n 61 63 1 0 0 0 0\nM CHG 6 37 -1 52 -1 63 -1 64 1 65 1 66 1\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 3 64 65 66\nM SPA 1 1 64\nM SDI 1 4 12.8966 -12.9773 12.8966 -12.1373\nM SDI 1 4 13.7366 -12.1373 13.7366 -12.9773\nM SMT 1 3\nM END", "smiles": "CC1(C)[C@]2([H])CC[C@]3(C)[C@]([H])(C(=O)C=C4[C@]5([H])C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)[O-])[C@@]2(C)CC[C@@H]1O[C@]6([H])[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O6)O)O)O[C@@]7([H])[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O7)O)O)O.[Na+].[Na+].[Na+]", "formula": "C42H59O16.3Na", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ABSOLUTE", "defined_stereo": 19, "ez_centers": 0, "molecular_weight": "888.8792", "optical_activity": "UNSPECIFIED", "references": [ "29ad73f8-ffbd-433a-aab8-77c466e30ed7", "aef739dc-3ba6-4583-9c06-c012a081517c" ], "stereo_centers": 19 }, "unii": "5VWB9ZP8JV" } ] }