[
  {
    "molid": "mol5104",
    "smiles": "c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1",
        "std_free_energy": -6.3303327560424805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2c[nH+]c3c(ccc4cccnc43)c2)cc1",
        "std_free_energy": -1.4185925722122192,
        "relative_population": 0.4292089749017837
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2cnc3c(ccc4ccc[nH+]c43)c2)cc1",
        "std_free_energy": -1.7036718130111694,
        "relative_population": 0.5707910250982162
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8200002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]