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5 6 1 0 0 0 0\n 27 34 1 0 0 0 0\n 18 19 1 0 0 0 0\n 24 35 2 0 0 0 0\n 10 11 1 0 0 0 0\n 31 36 1 0 0 0 0\n 19 20 1 0 0 0 0\n 30 37 1 0 0 0 0\n 1 2 1 0 0 0 0\n 33 38 1 0 0 0 0\n 20 21 1 0 0 0 0\n 38 39 1 0 0 0 0\n 11 12 1 0 0 0 0\n 38 40 2 0 0 0 0\n 21 22 1 0 0 0 0\n 32 41 1 0 0 0 0\n 6 7 1 0 0 0 0\n 16 42 2 0 0 0 0\n 42 15 1 0 0 0 0\n 12 13 1 0 0 0 0\n 15 43 2 0 0 0 0\n 23 24 1 0 0 0 0\n 43 44 1 0 0 0 0\n 3 4 1 0 0 0 0\n 44 45 2 0 0 0 0\n 45 16 1 0 0 0 0\n 24 25 1 0 0 0 0\n 45 46 1 0 0 0 0\n 13 14 1 0 0 0 0\n 44 47 1 0 0 0 0\n 25 26 1 0 0 0 0\n 47 48 2 0 0 0 0\n 7 8 1 0 0 0 0\n 47 49 1 0 0 0 0\n 26 27 1 0 0 0 0\n 43 50 1 0 0 0 0\n 14 15 1 0 0 0 0\n 42 51 1 0 0 0 0\n 27 28 1 0 0 0 0\n 14 52 2 0 0 0 0\n 11 53 1 0 0 0 0\n 28 29 1 0 0 0 0\n 20 54 2 0 0 0 0\n 2 3 1 0 0 0 0\n 18 55 2 0 0 0 0\n 17 8 1 0 0 0 0\n 30 23 2 0 0 0 0\n 7 56 1 0 0 0 0\n 21 1 1 0 0 0 0\n 16 17 1 0 0 0 0\n 2 57 1 0 0 0 0\nM END", "smiles": "C(C(=O)N(CC(CO)O)c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)N)I)C(=O)N(CC(CO)O)c2c(c(c(c(c2I)C(=O)NCC(CO)O)I)C(=O)N)I", "formula": "C31H36I6N6O14", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "MIXED", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "1478.0774", "optical_activity": "UNSPECIFIED", "references": [ "9e5cfb41-adfb-48b4-86e5-b442ae77b60f", "cd390cc3-770d-44d2-90db-9526415fbc4d", "5a643276-0341-4459-8898-f0ff0edd7922" ], "stereo_centers": 4 }, "unii": "QPG0485VLS" } ] }