[
  {
    "molid": "mol17164",
    "smiles": "CN1CCN(CCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CC[NH+](CCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1",
        "std_free_energy": -7.802661418914795,
        "relative_population": 0.4384077150135665
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCN(CCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1",
        "std_free_energy": -8.050288200378418,
        "relative_population": 0.5615922849864335
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH+](CCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1",
        "std_free_energy": -2.7931249141693115,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.28,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]