[
  {
    "molid": "mol2211",
    "smiles": "CCN(CC[N+]1(C)CCCCC1)c1ccccc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC[N+]1(C)CCCCC1)c1ccccc1",
        "std_free_energy": -7.991186141967773,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC[N+]1(C)CCCCC1)c1ccccc1",
        "std_free_energy": -0.5128062963485718,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.77,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]