[
  {
    "molid": "mol4544",
    "smiles": "COc1cccc2sc(N)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2sc(N)nc12",
        "std_free_energy": -6.228802680969238,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2sc(N)[nH+]c12",
        "std_free_energy": -0.39126425981521606,
        "relative_population": 0.5001973435180235
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc2sc([NH3+])nc12",
        "std_free_energy": -0.3904748857021332,
        "relative_population": 0.4998026564819765
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]