[
  {
    "molid": "mol12146",
    "smiles": "O=S(=O)(O)c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c(O)c(S(=O)(=O)O)cc2c1",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": 2.5740768909454346,
        "relative_population": 1.0
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3O)c([O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -6.5306806564331055,
        "relative_population": 0.5762760414830906
      },
      {
        "id": "-4_4",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c(O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -6.220034122467041,
        "relative_population": 0.42239472773136033
      },
      {
        "id": "-3_13",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3O)c(O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -11.525917053222656,
        "relative_population": 0.9641213244713349
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.45,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.62,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]