[
  {
    "molid": "mol4677",
    "smiles": "Cc1cnc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2ccccc2n1",
        "std_free_energy": -12.030721664428711,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2ccccc2n1",
        "std_free_energy": 1.2087469100952148,
        "relative_population": 0.4511104881260401
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc2ccccc2[nH+]1",
        "std_free_energy": 1.0125620365142822,
        "relative_population": 0.5488895118739598
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.94999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.949999988079071,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]