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7.1600 -1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1600 -2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4359 -3.7200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6128 -3.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2753 -3.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4359 -4.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0039 -1.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5719 -1.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2960 -1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2960 -2.4854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5719 -2.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8640 -2.4854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8640 -1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5719 -3.7200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8640 -4.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8640 -4.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1399 -5.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2960 -4.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2960 -4.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0039 -5.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1399 -1.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4320 -1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4320 -2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7243 -1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7243 -2.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8679 -2.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5756 -2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 6 1 0 0 0 0\n 1 7 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 3 11 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 64 1 0 0 0 0\n 7 8 2 0 0 0 0\n 7 9 1 0 0 0 0\n 7 10 2 0 0 0 0\n 11 13 1 0 0 0 0\n 12 13 2 0 0 0 0\n 12 17 1 0 0 0 0\n 13 14 1 0 0 0 0\n 14 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 15 18 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 25 1 0 0 0 0\n 18 19 1 0 0 0 0\n 18 22 1 0 0 0 0\n 19 20 1 0 0 0 0\n 20 21 1 0 0 0 0\n 22 23 1 0 0 0 0\n 23 24 1 0 0 0 0\n 25 26 1 0 0 0 0\n 26 27 2 0 0 0 0\n 26 28 1 0 0 0 0\n 27 29 1 0 0 0 0\n 28 30 2 0 0 0 0\n 29 31 2 0 0 0 0\n 30 31 1 0 0 0 0\n 32 33 2 0 0 0 0\n 32 37 1 0 0 0 0\n 32 38 1 0 0 0 0\n 33 34 1 0 0 0 0\n 34 35 2 0 0 0 0\n 34 42 1 0 0 0 0\n 35 36 1 0 0 0 0\n 36 37 2 0 0 0 0\n 37 63 1 0 0 0 0\n 38 39 2 0 0 0 0\n 38 40 1 0 0 0 0\n 38 41 2 0 0 0 0\n 42 44 1 0 0 0 0\n 43 44 2 0 0 0 0\n 43 48 1 0 0 0 0\n 44 45 1 0 0 0 0\n 45 46 2 0 0 0 0\n 46 47 1 0 0 0 0\n 46 49 1 0 0 0 0\n 47 48 2 0 0 0 0\n 48 56 1 0 0 0 0\n 49 50 1 0 0 0 0\n 49 53 1 0 0 0 0\n 50 51 1 0 0 0 0\n 51 52 1 0 0 0 0\n 53 54 1 0 0 0 0\n 54 55 1 0 0 0 0\n 56 57 1 0 0 0 0\n 57 58 2 0 0 0 0\n 57 59 1 0 0 0 0\n 58 60 1 0 0 0 0\n 59 61 2 0 0 0 0\n 60 62 2 0 0 0 0\n 61 62 1 0 0 0 0\n 63 64 2 0 0 0 0\nM END", "smiles": "c1ccc(cc1)Nc2nc(Nc3ccc(/C=C/c4ccc(cc4S(=O)(=O)O)Nc5nc(Nc6ccccc6)nc(n5)N(CCO)CCO)c(c3)S(=O)(=O)O)nc(n2)N(CCO)CCO", "formula": "C40H44N12O10S2", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 1, "molecular_weight": "916.9855", "optical_activity": "NONE", "references": [ "fd642626-7782-41cb-a353-262ea3da91aa", "8ccfd32e-59eb-4306-a338-c0f99b9daf92" ], "stereo_centers": 0 }, "unii": "7S9P0Y4313" } ] }