[
  {
    "molid": "mol6484",
    "smiles": "CCCN(CCC)Cc1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)Cc1ccncc1",
        "std_free_energy": -3.0871801376342773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+](CCC)Cc1ccncc1",
        "std_free_energy": -8.231795310974121,
        "relative_population": 0.9898796821398411
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]