[
  {
    "molid": "mol4986",
    "smiles": "COC(=O)c1ccc2nc3cc(N)ccc3cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1ccc2nc3cc(N)ccc3cc2c1",
        "std_free_energy": -5.36162805557251,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)c1ccc2nc3cc([NH3+])ccc3cc2c1",
        "std_free_energy": -4.83187198638916,
        "relative_population": 0.14548476108443995
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)c1ccc2[nH+]c3cc(N)ccc3cc2c1",
        "std_free_energy": -6.602334976196289,
        "relative_population": 0.8545152389155601
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]