[
  {
    "molid": "mol583",
    "smiles": "CCCN(CCC)[C@@H]1CCc2c(O)cccc2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC[NH+](CCC)[C@@H]1CCc2c([O-])cccc2C1",
        "std_free_energy": -2.4538917541503906,
        "relative_population": 0.4669994737704609
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCN(CCC)[C@@H]1CCc2c(O)cccc2C1",
        "std_free_energy": -2.5860860347747803,
        "relative_population": 0.5330005262295391
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+](CCC)[C@@H]1CCc2c(O)cccc2C1",
        "std_free_energy": -9.755148887634277,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCN(CCC)[C@@H]1CCc2c([O-])cccc2C1",
        "std_free_energy": 5.81186580657959,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 9.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]