[
  {
    "molid": "mol8404",
    "smiles": "Brc1cc2cccnc2c2ncccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Brc1cc2cccnc2c2ncccc12",
        "std_free_energy": -6.45576810836792,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Brc1cc2ccc[nH+]c2c2ncccc12",
        "std_free_energy": -0.46172642707824707,
        "relative_population": 0.48859639068984584
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Brc1cc2cccnc2c2[nH+]cccc12",
        "std_free_energy": -0.5073487758636475,
        "relative_population": 0.5114036093101542
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]