[
  {
    "molid": "mol5963",
    "smiles": "CN1CCCCC1CCN(CC1CCCCC1)C1CCCCC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCCC[C@@H]1CC[NH+](CC1CCCCC1)C1CCCCC1",
        "std_free_energy": -8.348766326904297,
        "relative_population": 0.5475992171687648
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCCC[C@@H]1CCN(CC1CCCCC1)C1CCCCC1",
        "std_free_energy": -8.157791137695312,
        "relative_population": 0.4524007828312352
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCCC[C@@H]1CC[NH+](CC1CCCCC1)C1CCCCC1",
        "std_free_energy": -10.904443740844727,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.69,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]