example, butylammonium: https://github.com/MobleyLab/benchmarksets/blob/master/input_files/cd-set1/sdf/guest-1.sdf
example, butylammonium: https://github.com/MobleyLab/benchmarksets/blob/master/input_files/cd-set1/sdf/guest-1.sdf