[
  {
    "molid": "mol9719",
    "smiles": "Nc1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1ccc(O)c(O)c1",
        "std_free_energy": -5.910638332366943,
        "relative_population": 0.9998295999549777
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(O)c(O)c1",
        "std_free_energy": -2.5489535331726074,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(O)c([O-])c1",
        "std_free_energy": 2.2955589294433594,
        "relative_population": 0.31174451078042276
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccc([O-])c(O)c1",
        "std_free_energy": 1.5036758184432983,
        "relative_population": 0.6881914624368209
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc([O-])c([O-])c1",
        "std_free_energy": 12.761089324951172,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.11,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]