[
  {
    "molid": "mol1589",
    "smiles": "CCOC(=O)c1cccnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1cccnc1N",
        "std_free_energy": -7.723265171051025,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1cccnc1[NH3+]",
        "std_free_energy": 2.6451430320739746,
        "relative_population": 0.47345014535587326
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc[nH+]c1N",
        "std_free_energy": 2.5388436317443848,
        "relative_population": 0.5265498546441266
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]