[
  {
    "molid": "mol4547",
    "smiles": "Cc1cccc2sc(N)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc2sc(N)nc12",
        "std_free_energy": -6.234220504760742,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc2sc(N)[nH+]c12",
        "std_free_energy": -0.4989206790924072,
        "relative_population": 0.4293153132834729
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc2sc([NH3+])nc12",
        "std_free_energy": -0.783565878868103,
        "relative_population": 0.5706846867165272
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]