[
  {
    "molid": "mol4546",
    "smiles": "COc1ccc2nc(N)sc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nc(N)sc2c1",
        "std_free_energy": -5.959113121032715,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nc([NH3+])sc2c1",
        "std_free_energy": -1.1818153858184814,
        "relative_population": 0.5403889641141006
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]c(N)sc2c1",
        "std_free_energy": -1.019906759262085,
        "relative_population": 0.4596110358858994
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]