[
  {
    "molid": "mol1593",
    "smiles": "COC(=O)c1cccnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1cccnc1N",
        "std_free_energy": -7.869073390960693,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)c1cccnc1[NH3+]",
        "std_free_energy": 2.700580358505249,
        "relative_population": 0.5796749722501886
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)c1ccc[nH+]c1N",
        "std_free_energy": 3.022019624710083,
        "relative_population": 0.4203250277498114
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]