[
  {
    "molid": "mol33196",
    "smiles": "CCN1CCCC1N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN1CCC[C@@H]1N(C)C",
        "std_free_energy": -2.218663215637207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN1CCC[C@@H]1[NH+](C)C",
        "std_free_energy": -7.608921051025391,
        "relative_population": 0.42605770073921
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+]1CCC[C@@H]1N(C)C",
        "std_free_energy": -7.906875133514404,
        "relative_population": 0.57394229926079
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+]1CCC[C@@H]1[NH+](C)C",
        "std_free_energy": -8.861438751220703,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.439,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.43900012969971,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.97700023651123,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]