[
  {
    "molid": "mol16620",
    "smiles": "NS(=O)(=O)c1cc2cc(CN(CCO)CCO)sc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2cc(CN(CCO)CCO)sc2s1",
        "std_free_energy": -5.416474342346191,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cc2cc(C[NH+](CCO)CCO)sc2s1",
        "std_free_energy": -7.371236324310303,
        "relative_population": 0.9942754843077207
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]