[
  {
    "molid": "mol5103",
    "smiles": "c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1",
        "std_free_energy": -6.203133583068848,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc3ccc4ccc[nH+]c4c3n2)cc1",
        "std_free_energy": -1.871536135673523,
        "relative_population": 0.610867071104208
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc3ccc4cccnc4c3[nH+]2)cc1",
        "std_free_energy": -1.4205777645111084,
        "relative_population": 0.38913292889579193
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]