[
  {
    "molid": "mol5139",
    "smiles": "O=c1nc2n(CCCN3CCCCC3)c3cc(Cl)ccc3nc-2c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1nc2n(CCCN3CCCCC3)c3cc(Cl)ccc3nc-2c(=O)[nH]1",
        "std_free_energy": -3.0318405628204346,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=c1nc2n(CCC[NH+]3CCCCC3)c3cc(Cl)ccc3nc-2c(=O)[nH]1",
        "std_free_energy": -6.456404685974121,
        "relative_population": 0.9493198377361474
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]