[
  {
    "molid": "mol5094",
    "smiles": "c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1",
        "std_free_energy": -6.224887371063232,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2ccnc3c2cc(-c2ccccc2)c2ccc[nH+]c23)cc1",
        "std_free_energy": -1.3724441528320312,
        "relative_population": 0.5518351333488262
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2cc3c(-c4ccccc4)cc[nH+]c3c3ncccc23)cc1",
        "std_free_energy": -1.164355993270874,
        "relative_population": 0.4481648666511737
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]