[
  {
    "molid": "mol4566",
    "smiles": "CSc1cnnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1cnnc2ccccc12",
        "std_free_energy": -5.990225791931152,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1c[nH+]nc2ccccc12",
        "std_free_energy": 1.7160753011703491,
        "relative_population": 0.5131126668580299
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1cn[nH+]c2ccccc12",
        "std_free_energy": 1.768537998199463,
        "relative_population": 0.4868873331419701
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]