[
  {
    "molid": "mol12131",
    "smiles": "Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3O)c(O)c12",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3[O-])c([O-])c12",
        "std_free_energy": 5.80299186706543,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3[O-])c(O)c12",
        "std_free_energy": -3.922133684158325,
        "relative_population": 0.4202907125983766
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3O)c([O-])c12",
        "std_free_energy": -4.243243217468262,
        "relative_population": 0.5794365570428845
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3O)c(O)c12",
        "std_free_energy": -11.235372543334961,
        "relative_population": 0.9973994428989306
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.9,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]