[
  {
    "molid": "mol26349",
    "smiles": "C[n+]1cnc(S)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1cnc([S-])c2ccccc21",
        "std_free_energy": -5.346297264099121,
        "relative_population": 0.9999582858160112
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1cnc(S)c2ccccc21",
        "std_free_energy": 5.653484344482422,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]