[
  {
    "molid": "mol419",
    "smiles": "CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21",
        "std_free_energy": -3.7324910163879395,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21",
        "std_free_energy": -8.368353843688965,
        "relative_population": 0.9643981490622017
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]