[
  {
    "molid": "mol26224",
    "smiles": "C[n+]1cnc2ccccc2c1S",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[n+]1cnc2ccccc2c1[S-]",
        "std_free_energy": -6.058009624481201,
        "relative_population": 0.9999788308652365
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1c[nH+]c2ccccc2c1[S-]",
        "std_free_energy": 8.721210479736328,
        "relative_population": 0.37836263281426824
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[n+]1cnc2ccccc2c1S",
        "std_free_energy": 8.224706649780273,
        "relative_population": 0.6216373671857317
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]