[
  {
    "molid": "mol12130",
    "smiles": "Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3O)c(O)c12",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3[O-])c([O-])c12",
        "std_free_energy": 5.585363864898682,
        "relative_population": 1.0
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3[O-])c(O)c12",
        "std_free_energy": -3.905714988708496,
        "relative_population": 0.3248857570245451
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3O)c([O-])c12",
        "std_free_energy": -4.636898994445801,
        "relative_population": 0.6749628210454848
      },
      {
        "id": "-2_18",
        "charge": -2,
        "smiles": "Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3O)c(O)c12",
        "std_free_energy": -10.012831687927246,
        "relative_population": 0.9840604077333351
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]