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0 0 0 0 0 0 0\n 23.0443 -13.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.0443 -14.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 24.3952 -15.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 21.6932 -15.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.6932 -17.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 23.0443 -10.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 27.0973 -10.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 28.4482 -10.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 28.4482 -8.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 29.7992 -7.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0\n 29.7992 -10.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 31.1503 -10.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 32.5012 -10.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 33.8523 -10.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 33.8523 -8.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 35.2033 -10.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 36.5542 -10.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 29.7992 -12.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 27.0973 -12.4800 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0\n 24.3952 -7.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0\n 27.0973 -6.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 28.4482 -5.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 28.4482 -3.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 29.7992 -6.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 25.7462 -5.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 25.7462 -3.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 27.0973 -3.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 24.3952 -3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 24.3952 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 1 0 0 0 0\n 7 8 1 0 0 0 0\n 9 7 1 0 0 0 0\n 10 9 1 0 0 0 0\n 11 4 2 0 0 0 0\n 12 3 2 0 0 0 0\n 12 13 1 0 0 0 0\n 13 14 2 0 0 0 0\n 14 1 1 0 0 0 0\n 15 14 1 0 0 0 0\n 16 13 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 19 20 1 0 0 0 0\n 21 19 1 0 0 0 0\n 22 21 1 0 0 0 0\n 23 16 2 0 0 0 0\n 24 12 1 0 0 0 0\n 25 2 1 0 0 0 0\n 26 1 1 0 0 0 0\n 27 26 1 0 0 0 0\n 28 27 2 0 0 0 0\n 29 27 1 0 0 0 0\n 30 26 1 0 0 0 0\n 31 30 1 0 0 0 0\n 31 32 1 0 0 0 0\n 33 31 1 0 0 0 0\n 34 33 1 0 0 0 0\nM END", "smiles": "CC(=O)N(CC(CO)O)c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I", "formula": "C19H26I3N3O9", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "MIXED", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "821.1386", "optical_activity": "UNSPECIFIED", "references": [ "3dd3c930-8d37-440d-9ec3-acbab573992f", "8034d4fc-b821-49c3-a3f4-794e9c524a97", "d307f4c3-4da6-4a06-88e5-13272f6675eb" ], "stereo_centers": 3 }, "unii": "4419T9MX03" } ] }