[
  {
    "molid": "mol12596",
    "smiles": "OCCN1CCN(CCO)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN1CCN(CCO)CC1",
        "std_free_energy": -5.475156307220459,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCN1CC[NH+](CCO)CC1",
        "std_free_energy": -8.352433204650879,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.78000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]