[
  {
    "molid": "mol13591",
    "smiles": "CN1CCCCCN1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCCCCN1C",
        "std_free_energy": -4.650784969329834,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCCCC[NH+]1C",
        "std_free_energy": -5.337891578674316,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6599998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.65999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]