[
  {
    "molid": "mol4549",
    "smiles": "Cc1ccc2nc(N)sc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2nc(N)sc2c1",
        "std_free_energy": -5.920278549194336,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2[nH+]c(N)sc2c1",
        "std_free_energy": -1.0392942428588867,
        "relative_population": 0.41306761434969586
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2nc([NH3+])sc2c1",
        "std_free_energy": -1.3905925750732422,
        "relative_population": 0.586932385650304
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]