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0 0 0 0 0\n 7.8500 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7250 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7208 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2542 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2875 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2792 -6.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3042 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6417 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8500 -6.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7125 -6.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8417 -6.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7042 -6.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0000 -7.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5625 -7.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5875 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0500 -3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1292 -7.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4250 -7.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 -2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2500 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6750 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8917 -5.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7542 -4.0292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 5.5750 -4.0292 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0\n 2 8 1 0 0 0 0\n 3 16 1 0 0 0 0\n 4 7 1 0 0 0 0\n 5 11 1 0 0 0 0\n 6 12 1 0 0 0 0\n 7 1 1 0 0 0 0\n 8 3 1 0 0 0 0\n 9 19 1 0 0 0 0\n 10 20 1 0 0 0 0\n 11 9 2 0 0 0 0\n 12 10 2 0 0 0 0\n 13 1 1 0 0 0 0\n 14 9 1 0 0 0 0\n 15 22 1 0 0 0 0\n 16 5 2 0 0 0 0\n 17 6 2 0 0 0 0\n 18 10 1 0 0 0 0\n 19 1 2 0 0 0 0\n 20 4 2 0 0 0 0\n 21 13 2 0 0 0 0\n 22 3 2 0 0 0 0\n 23 14 2 0 0 0 0\n 24 18 2 0 0 0 0\n 25 13 1 0 0 0 0\n 26 14 1 0 0 0 0\n 27 15 1 0 0 0 0\n 28 18 1 0 0 0 0\n 29 34 1 0 0 0 0\n 30 33 1 0 0 0 0\n 31 29 2 0 0 0 0\n 32 30 2 0 0 0 0\n 33 25 1 0 0 0 0\n 34 26 1 0 0 0 0\n 35 27 2 0 0 0 0\n 36 28 2 0 0 0 0\n 37 29 1 0 0 0 0\n 38 30 1 0 0 0 0\n 39 22 1 0 0 0 0\n 40 24 1 0 0 0 0\n 41 21 1 0 0 0 0\n 42 23 1 0 0 0 0\n 4 21 1 0 0 0 0\n 5 23 1 0 0 0 0\n 6 24 1 0 0 0 0\n 17 2 1 0 0 0 0\n 2 15 2 0 0 0 0\nM CHG 4 7 -1 8 -1 43 -1 44 3\nM END", "smiles": "C=Cc1c(C)c2cc3C(=C(CCC(=O)O)c(cc4c(CCC(=O)O)c(C)c(cc5C(=C(C)c(cc1[n-]2)n5)C=C)[n-]4)n3)C.[Fe+3].[OH-]", "formula": "C34H32N4O4.Fe.HO", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 4, "molecular_weight": "633.496", "optical_activity": "NONE", "references": [ "8e81b759-4d1c-498c-a010-a9e4d48e77e9", "b40e5b13-4ec0-438d-aa5a-fa0e515a3a2a" ], "stereo_centers": 0 }, "unii": "0WP180G15G" } ] }