[
  {
    "molid": "mol26743",
    "smiles": "COc1cccc2c(SCN(C)C)c3ccccc3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2c(SCN(C)C)c3ccccc3[nH+]c12",
        "std_free_energy": -4.385479927062988,
        "relative_population": 0.27740845818566806
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc2c(SC[NH+](C)C)c3ccccc3nc12",
        "std_free_energy": -5.342833042144775,
        "relative_population": 0.7225915418143319
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cccc2c(SC[NH+](C)C)c3ccccc3[nH+]c12",
        "std_free_energy": -4.307753086090088,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]