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8.3806 -0.9952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.3806 -1.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7578 -2.9333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.4742 -2.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7578 -3.7618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 8.4746 -4.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0428 -4.1717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 7.0428 -4.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3268 -5.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7666 -5.4026 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 6.3271 -3.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3271 -2.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4632 -4.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7547 -3.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0410 -2.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6014 -4.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5428 -4.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5428 -4.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2575 -5.3804 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 4.7235 -7.6628 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0\n 4.7235 -7.6628 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0\n 4.7235 -7.6628 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0\n 4 3 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 7 6 1 0 0 0 0\n 8 7 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 11 10 1 0 0 0 0\n 12 11 1 0 0 0 0\n 13 12 1 0 0 0 0\n 14 13 1 0 0 0 0\n 15 14 1 0 0 0 0\n 16 15 1 0 0 0 0\n 17 16 1 0 0 0 0\n 18 17 1 0 0 0 0\n 19 18 1 0 0 0 0\n 20 19 1 0 0 0 0\n 21 20 1 0 0 0 0\n 22 21 1 0 0 0 0\n 23 22 1 0 0 0 0\n 2 23 1 0 0 0 0\n 21 24 1 6 0 0 0\n 4 21 1 0 0 0 0\n 5 18 1 0 0 0 0\n 18 25 1 1 0 0 0\n 17 26 1 6 0 0 0\n 8 17 1 0 0 0 0\n 14 27 1 1 0 0 0\n 9 14 1 0 0 0 0\n 13 28 1 0 0 0 0\n 13 29 1 0 0 0 0\n 12 30 1 6 0 0 0\n 30 31 1 0 0 0 0\n 31 32 1 0 0 0 0\n 32 33 1 6 0 0 0\n 33 34 1 0 0 0 0\n 34 35 1 1 0 0 0\n 34 36 1 0 0 0 0\n 37 36 1 0 0 0 0\n 37 38 1 6 0 0 0\n 38 39 1 0 0 0 0\n 38 40 2 0 0 0 0\n 41 37 1 0 0 0 0\n 41 42 1 1 0 0 0\n 43 41 1 0 0 0 0\n 43 44 1 6 0 0 0\n 45 43 1 0 0 0 0\n 45 46 1 1 0 0 0\n 34 45 1 0 0 0 0\n 47 32 1 0 0 0 0\n 47 48 1 1 0 0 0\n 49 47 1 0 0 0 0\n 49 50 1 6 0 0 0\n 51 49 1 0 0 0 0\n 51 52 1 1 0 0 0\n 52 53 2 0 0 0 0\n 52 54 1 0 0 0 0\n 55 51 1 0 0 0 0\n 31 55 1 0 0 0 0\n 31 56 1 1 0 0 0\n 9 57 1 6 0 0 0\n 8 58 1 1 0 0 0\n 7 59 2 0 0 0 0\n 4 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\n 2 1 1 1 0 0 0\n 2 3 1 0 0 0 0\nM CHG 6 39 -1 54 -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 4.3035 -8.0828 4.3035 -7.2428\nM SDI 1 4 5.1435 -7.2428 5.1435 -8.0828\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.[K+].[K+].[K+]", "formula": "C42H59O16.3K", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ABSOLUTE", "defined_stereo": 19, "ez_centers": 0, "molecular_weight": "937.2048", "optical_activity": "UNSPECIFIED", "references": [ "4a3bb9ac-fcb8-4f9d-9866-9ccb8bc84dad", "318fbaa2-2e41-4976-80aa-b0aa5b4aff09" ], "stereo_centers": 19 }, "unii": "LD4YKZ48B6" } ] }