[
  {
    "molid": "mol642",
    "smiles": "Cn1c([S@@+]([O-])Cc2ccccn2)nc2ccccc21",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c([S@@+]([O-])Cc2cccc[nH+]2)nc2ccccc21",
        "std_free_energy": 0.7587932348251343,
        "relative_population": 0.41555252423841677
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c([S@@+]([O-])Cc2ccccn2)[nH+]c2ccccc21",
        "std_free_energy": 0.41773533821105957,
        "relative_population": 0.5844474757615833
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1c([S@@+]([O-])Cc2cccc[nH+]2)[nH+]c2ccccc21",
        "std_free_energy": 11.660426139831543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Hunt"
      }
    ]
  }
]