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3.7263 -10.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2414 -11.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4210 -10.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0854 -10.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5703 -9.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6207 -8.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2882 -7.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2882 -6.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0027 -6.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0027 -5.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2882 -5.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5737 -5.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5737 -6.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5985 -12.2152 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0\n 7.5985 -12.2152 0.0000 Cl 0 5 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 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 2 0 0 0 0\n 8 9 1 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 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 17 16 2 0 0 0 0\n 18 17 1 0 0 0 0\n 13 18 2 0 0 0 0\n 19 12 2 0 0 0 0\n 20 19 1 0 0 0 0\n 10 20 1 0 0 0 0\n 20 21 1 0 0 0 0\n 21 22 1 0 0 0 0\n 22 23 2 0 0 0 0\n 23 24 1 0 0 0 0\n 25 24 2 0 0 0 0\n 26 25 1 0 0 0 0\n 21 26 2 0 0 0 0\n 27 9 2 0 0 0 0\n 28 27 1 0 0 0 0\n 6 28 2 0 0 0 0\n 29 5 2 0 0 0 0\n 30 29 1 0 0 0 0\n 2 30 2 0 0 0 0\n 1 31 2 0 0 0 0\n 31 32 1 0 0 0 0\n 32 33 1 0 0 0 0\n 33 34 1 0 0 0 0\n 34 35 2 0 0 0 0\n 35 36 1 0 0 0 0\n 37 36 2 0 0 0 0\n 38 37 1 0 0 0 0\n 33 38 2 0 0 0 0\n 39 32 2 0 0 0 0\n 40 39 1 0 0 0 0\n 1 40 1 0 0 0 0\n 40 41 1 0 0 0 0\n 41 42 1 0 0 0 0\n 42 43 2 0 0 0 0\n 43 44 1 0 0 0 0\n 45 44 2 0 0 0 0\n 46 45 1 0 0 0 0\n 41 46 2 0 0 0 0\nM CHG 4 1 1 10 1 47 -1 48 -1\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 2 47 48\nM SPA 1 1 47\nM SDI 1 4 7.1785 -12.6352 7.1785 -11.7952\nM SDI 1 4 8.0185 -11.7952 8.0185 -12.6352\nM SMT 1 2\nM END", "smiles": "c1ccc(cc1)-c2nn(-c3ccccc3)[n+](-c4ccc(cc4)-c5ccc(cc5)-[n+]6nc(-c7ccccc7)nn6-c8ccccc8)n2.[Cl-].[Cl-]", "formula": "C38H28N8.2Cl", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "667.5898", "optical_activity": "NONE", "references": [ "0cec580f-dfeb-4c7b-a59b-7cd36b674d62", "aba956ee-f386-4b5c-b435-4eb859ab4046" ], "stereo_centers": 0 }, "unii": "QL8L44VE6R" } ] }