[
  {
    "molid": "mol5106",
    "smiles": "c1ccc(-c2cc3cccnc3c3ncccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2cc3cccnc3c3ncccc23)cc1",
        "std_free_energy": -6.228663444519043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2cc3cccnc3c3[nH+]cccc23)cc1",
        "std_free_energy": -1.5191344022750854,
        "relative_population": 0.49402295213992187
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2cc3ccc[nH+]c3c3ncccc23)cc1",
        "std_free_energy": -1.5430437326431274,
        "relative_population": 0.5059770478600781
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.7199998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.71999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]