[
  {
    "molid": "mol4545",
    "smiles": "COc1ccc2sc(N)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2sc(N)nc2c1",
        "std_free_energy": -5.883313179016113,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2sc([NH3+])nc2c1",
        "std_free_energy": -1.430248737335205,
        "relative_population": 0.5479052416512576
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2sc(N)[nH+]c2c1",
        "std_free_energy": -1.238038182258606,
        "relative_population": 0.4520947583487424
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]