[
  {
    "molid": "mol4565",
    "smiles": "COc1cnnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cnnc2ccccc12",
        "std_free_energy": -6.493349552154541,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c[nH+]nc2ccccc12",
        "std_free_energy": 1.4130107164382935,
        "relative_population": 0.6204466811966115
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cn[nH+]c2ccccc12",
        "std_free_energy": 1.904455304145813,
        "relative_population": 0.37955331880338855
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.21000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]