[
  {
    "molid": "mol5965",
    "smiles": "CN1CCCCC1CCN(C1CCCCC1)C1CCCCC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCCC[C@H]1CC[NH+](C1CCCCC1)C1CCCCC1",
        "std_free_energy": -8.583216667175293,
        "relative_population": 0.5730501694239318
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCCC[C@H]1CCN(C1CCCCC1)C1CCCCC1",
        "std_free_energy": -8.288909912109375,
        "relative_population": 0.4269498305760681
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCCC[C@H]1CC[NH+](C1CCCCC1)C1CCCCC1",
        "std_free_energy": -11.237310409545898,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]