[
  {
    "molid": "mol6582",
    "smiles": "c1ccc(-c2nccs2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2nccs2)nc1",
        "std_free_energy": -7.455300807952881,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2nccs2)[nH+]c1",
        "std_free_energy": -0.25864946842193604,
        "relative_population": 0.675155097308291
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2[nH+]ccs2)nc1",
        "std_free_energy": 0.47294512391090393,
        "relative_population": 0.32484490269170896
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]