[
  {
    "molid": "mol6540",
    "smiles": "O=S(=O)(Cc1cccnc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Cc1cccnc1)c1ccccc1",
        "std_free_energy": -6.520264148712158,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(Cc1ccc[nH+]c1)c1ccccc1",
        "std_free_energy": 0.4434800148010254,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]