[
  {
    "molid": "mol17543",
    "smiles": "O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)s1",
        "std_free_energy": -4.129491806030273,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([N-]c1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)s1",
        "std_free_energy": -4.933897018432617,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]