[
  {
    "molid": "mol26223",
    "smiles": "C[n+]1ncc2ccccc2c1S",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1[nH+]cc2ccccc2c1[S-]",
        "std_free_energy": 7.228742599487305,
        "relative_population": 0.9764803650702246
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[n+]1[nH+]cc2ccccc2c1S",
        "std_free_energy": 16.149311065673828,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]