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"structure_string": "C1 Br1 N1\n1.0\n3.105814 1.793143 1.897704\n-3.105814 1.793143 1.897704\n0.000000 -3.586286 1.897704\nC Br N\n1 1 1\ndirect\n0.330502 0.330502 0.330502 C\n0.014185 0.014185 0.014182 Br\n0.535317 0.535317 0.535317 N\n",
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