[
  {
    "molid": "mol26225",
    "smiles": "C[n+]1ncc(S)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1ncc([S-])c2ccccc21",
        "std_free_energy": -6.533267498016357,
        "relative_population": 0.9999997241339564
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1ncc(S)c2ccccc21",
        "std_free_energy": 7.27085542678833,
        "relative_population": 0.3587397458811321
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[n+]1[nH+]cc([S-])c2ccccc21",
        "std_free_energy": 6.690017223358154,
        "relative_population": 0.6412602541188679
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]