[
  {
    "molid": "mol6018",
    "smiles": "CN1CCCCC1CCN(CC1CCCCC1)c1ccccc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCCC[C@@H]1CC[NH+](CC1CCCCC1)c1ccccc1",
        "std_free_energy": -5.705125331878662,
        "relative_population": 0.056346661787912464
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCCC[C@@H]1CCN(CC1CCCCC1)c1ccccc1",
        "std_free_energy": -8.523361206054688,
        "relative_population": 0.9436533382120876
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCCC[C@@H]1CC[NH+](CC1CCCCC1)c1ccccc1",
        "std_free_energy": -2.007613182067871,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]