[
  {
    "molid": "mol4633",
    "smiles": "COc1ncc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncc2ccccc2n1",
        "std_free_energy": -8.150426864624023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc2ccccc2c[nH+]1",
        "std_free_energy": 4.3106689453125,
        "relative_population": 0.4239272495676534
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ncc2ccccc2[nH+]1",
        "std_free_energy": 4.003996849060059,
        "relative_population": 0.5760727504323466
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.3099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.455,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.60000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]