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InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,95.7854690551758,23.7071723937988,0.208334013819695,361.018646240234,0.0
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,83.1749801635742,29.5943088531494,0.217999920248985,388.616424560547,4.0
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,107.890419006348,31.406343460083,0.311814188957214,426.930633544922,2.0
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,20.4790649414062,29.0706882476807,0.493609577417374,299.901672363281,1.0
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,28.2429008483887,16.3275508880615,0.526972889900208,274.155914306641,1.0