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0 0 0 0 0 0 0 0 0 0 0\n 4.1102 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1102 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1102 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8247 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5391 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5391 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8247 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1102 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6812 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6812 0.9355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2359 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1766 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2359 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0609 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1766 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0609 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4734 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2984 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7109 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2984 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4734 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1766 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2359 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1766 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0016 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4141 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0016 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0016 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8266 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 2 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 12 1 0 0 0 0\n 12 13 2 0 0 0 0\n 13 14 1 0 0 0 0\n 9 14 2 0 0 0 0\n 8 9 1 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 18 1 0 0 0 0\n 18 19 2 0 0 0 0\n 19 20 1 0 0 0 0\n 15 20 2 0 0 0 0\n 8 15 1 0 0 0 0\n 6 21 2 0 0 0 0\n 22 23 3 0 0 0 0\n 7 22 1 0 0 0 0\n 5 6 1 0 0 0 0\n 4 5 1 0 0 0 0\n 2 4 1 0 0 0 0\n 26 27 1 0 0 0 0\n 27 28 2 0 0 0 0\n 29 30 1 0 0 0 0\n 30 31 2 0 0 0 0\n 31 32 1 0 0 0 0\n 32 33 2 0 0 0 0\n 33 34 1 0 0 0 0\n 29 34 2 0 0 0 0\n 28 29 1 0 0 0 0\n 35 36 1 0 0 0 0\n 36 37 2 0 0 0 0\n 37 38 1 0 0 0 0\n 38 39 2 0 0 0 0\n 39 40 1 0 0 0 0\n 35 40 2 0 0 0 0\n 28 35 1 0 0 0 0\n 26 41 2 0 0 0 0\n 42 43 3 0 0 0 0\n 27 42 1 0 0 0 0\n 25 26 1 0 0 0 0\n 24 25 1 0 0 0 0\n 2 24 1 0 0 0 0\n 44 45 1 0 0 0 0\n 45 46 2 0 0 0 0\n 44 47 2 0 0 0 0\n 44 48 1 0 0 0 0\n 49 50 1 0 0 0 0\n 50 51 2 0 0 0 0\n 51 52 1 0 0 0 0\n 52 53 2 0 0 0 0\n 53 54 1 0 0 0 0\n 49 54 2 0 0 0 0\n 46 49 1 0 0 0 0\n 55 56 1 0 0 0 0\n 56 57 2 0 0 0 0\n 57 58 1 0 0 0 0\n 58 59 2 0 0 0 0\n 59 60 1 0 0 0 0\n 55 60 2 0 0 0 0\n 46 55 1 0 0 0 0\n 61 62 3 0 0 0 0\n 45 61 1 0 0 0 0\n 1 48 1 0 0 0 0\n 63 64 1 0 0 0 0\n 64 65 2 0 0 0 0\n 63 66 2 0 0 0 0\n 63 67 1 0 0 0 0\n 68 69 1 0 0 0 0\n 69 70 2 0 0 0 0\n 70 71 1 0 0 0 0\n 71 72 2 0 0 0 0\n 72 73 1 0 0 0 0\n 68 73 2 0 0 0 0\n 65 68 1 0 0 0 0\n 74 75 1 0 0 0 0\n 75 76 2 0 0 0 0\n 76 77 1 0 0 0 0\n 77 78 2 0 0 0 0\n 78 79 1 0 0 0 0\n 74 79 2 0 0 0 0\n 65 74 1 0 0 0 0\n 80 81 3 0 0 0 0\n 64 80 1 0 0 0 0\n 3 67 1 0 0 0 0\nM END", "smiles": "c1ccc(cc1)C(=C(C#N)C(=O)OCC(COC(=O)C(=C(c2ccccc2)c3ccccc3)C#N)(COC(=O)C(=C(c4ccccc4)c5ccccc5)C#N)COC(=O)C(=C(c6ccccc6)c7ccccc7)C#N)c8ccccc8", "formula": "C69H48N4O8", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "1061.144", "optical_activity": "NONE", "references": [ "26f15f04-040d-4f6d-a96b-a09884c70e2d", "b89b1b34-3390-4839-be8d-08f7af0d80ad" ], "stereo_centers": 0 }, "unii": "P428PY6477" } ] }