[
  {
    "molid": "mol2944",
    "smiles": "Cn1c(N)nc2ccccc2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)nc2ccccc2c1=O",
        "std_free_energy": -6.642571926116943,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nc2ccccc2c1=O",
        "std_free_energy": -0.5146303176879883,
        "relative_population": 0.183713439483172
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]c2ccccc2c1=O",
        "std_free_energy": -2.00601863861084,
        "relative_population": 0.8162865605168279
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]