[
  {
    "molid": "mol3020",
    "smiles": "O=S(=O)(c1ccccc1)n1cc(-c2cccc3nccn23)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(c1ccccc1)n1cc(-c2cccc3nccn23)c2ccccc21",
        "std_free_energy": -5.614262104034424,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(c1ccccc1)n1cc(-c2cccc3[nH+]ccn23)c2ccccc21",
        "std_free_energy": -3.100832223892212,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]