[
  {
    "molid": "mol6584",
    "smiles": "c1ccc(-c2cncs2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2cncs2)nc1",
        "std_free_energy": -7.146869659423828,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2c[nH+]cs2)nc1",
        "std_free_energy": -0.0822863057255745,
        "relative_population": 0.5216036334035414
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2cncs2)[nH+]c1",
        "std_free_energy": 0.004182063043117523,
        "relative_population": 0.47839636659645857
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]